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Molecule
Ethyl 2-[[(2,6-Difluorophenyl)Methyl](Ethoxycarbonyl)Amino]-4-Methyl-5-(4-Nitrophenyl)-3-Thiophenecarboxylate
CAS: 308831-94-9 · C24H22F2N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 308831-94-9
- Molecular Formula
- C24H22F2N2O6S
- Molecular Mass
- 504.51 g/mol
Identifiers
CAS Registry Number
308831-94-9
SMILES
CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChI Key
VEQKKZQAOCWPKO-UHFFFAOYSA-N
InChI
InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3
Names and Synonyms
- Ethyl 2-[[(2,6-Difluorophenyl)Methyl](Ethoxycarbonyl)Amino]-4-Methyl-5-(4-Nitrophenyl)-3-Thiophenecarboxylate Synonym
- 3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-, ethyl ester Synonym
- Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.51 g/mol | CAS Common Chemistry |
| 504.5110000000003 g/mol | RDKit | |
| 504.511 g/mol | RDKit | |
| 506.397 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(SC(C=2C=CC(=CC2)N(=O)=O)=C1C)N(C(=O)OCC)CC=3C(F)=CC=CC3F | CAS Common Chemistry |
| InChI | InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEQKKZQAOCWPKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.98 Ų | RDKit |
| 93.91 Ų | chempirical lib | |
| LogP | 6.249720000000005 | RDKit |
| 6.2497 | RDKit | |
| Molar Refractivity | 126.66590000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 504.116663864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 504.51 g/mol. Edit any field — others recompute live.
