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Molecule
Tinoridine Hydrochloride
CAS: 25913-34-2 · C17H21ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25913-34-2
- Molecular Formula
- C17H21ClN2O2S
- Molecular Mass
- 352.89 g/mol
Identifiers
CAS Registry Number
25913-34-2
SMILES
CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2.Cl
InChI Key
LMAQHEGFQZGATE-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O2S.ClH/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12;/h3-7H,2,8-11,18H2,1H3;1H
Names and Synonyms
- Tinoridine Hydrochloride Synonym
- Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester, hydrochloride (1:1) Synonym
- Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-6-benzyl-4,5,6,7-tetrahydro-, ethyl ester, monohydrochloride Synonym
- Thieno[2,3-c]pyridine-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-(phenylmethyl)-, ethyl ester, monohydrochloride Synonym
- Y-3642 HCl Synonym
- 2-Amino-3-ethoxycarbonyl-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine hydrochloride Synonym
- Tinoridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.89 g/mol | CAS Common Chemistry |
| 352.887 g/mol | RDKit | |
| 354.77 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C1=C(SC2=C1CCN(CC=3C=CC=CC3)C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O2S.ClH/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12;/h3-7H,2,8-11,18H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LMAQHEGFQZGATE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-235 °C (decomp) | CAS Common Chemistry |
| Name | Tinoridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 3.487100000000003 | RDKit |
| 3.4871 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 96.19590000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 352.10122659200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 352.89 g/mol. Edit any field — others recompute live.
