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Molecule
N-[2-[[(Hexahydro-2-Oxo-1H-Azepin-3-Yl)Amino]Carbonyl]Phenyl]Benzo[B]Thiophene-2-Carboxamide
CAS: 219766-25-3 · C22H21N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219766-25-3
- Molecular Formula
- C22H21N3O3S
- Molecular Mass
- 407.50 g/mol
Identifiers
CAS Registry Number
219766-25-3
SMILES
OC(=Nc1ccccc1C(O)=NC1CCCCN=C1O)c1cc2ccccc2s1
InChI Key
TUSCYCAIGRVBMD-UHFFFAOYSA-N
InChI
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
Names and Synonyms
- N-[2-[[(Hexahydro-2-Oxo-1H-Azepin-3-Yl)Amino]Carbonyl]Phenyl]Benzo[B]Thiophene-2-Carboxamide Systematic Name
- Benzo[b]thiophene-2-carboxamide, N-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]- Synonym
- N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide Synonym
- ANA 12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.50 g/mol | CAS Common Chemistry |
| 407.49500000000006 g/mol | RDKit | |
| 407.495 g/mol | RDKit | |
| 407.488 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C(=O)NC2C(=O)NCCCC2)C=3SC=4C=CC=CC4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=TUSCYCAIGRVBMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 97.77000000000001 Ų | RDKit |
| 97.77 Ų | RDKit | |
| LogP | 5.351200000000003 | RDKit |
| 5.3512 | RDKit | |
| Molar Refractivity | 118.82840000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 407.13036253200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 407.50 g/mol. Edit any field — others recompute live.
