methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

C21H17N3O4S — CID 1374306

IUPACmethyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C21H17N3O4S/c1-27-15-8-7-13-9-14(11-22)20(24-18(13)10-15)29-12-19(25)23-17-6-4-3-5-16(17)21(26)28-2/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyGNDDGCADFHZEPY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1374306) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1374306
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namemethyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIInChI=1S/C21H17N3O4S/c1-27-15-8-7-13-9-14(11-22)20(24-18(13)10-15)29-12-19(25)23-17-6-4-3-5-16(17)21(26)28-2/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyGNDDGCADFHZEPY-UHFFFAOYSA-N
XLogP3.63
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
N-(2-bromophenyl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
CID 43812451
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3138422
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1450636
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3780179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1374306) is methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N.
What is the InChIKey of methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is GNDDGCADFHZEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-15-8-7-13-9-14(11-22)20(24-18(13)10-15)29-12-19(25)23-17-6-4-3-5-16(17)21(26)28-2/h3-10H,12H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 407.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1374306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).