methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C21H17N3O3S — CID 1151265

IUPACmethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-3-4-15-10-16(11-22)20(24-18(15)9-13)28-12-19(25)23-17-7-5-14(6-8-17)21(26)27-2/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyWHRIDBHMFHMOQG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1151265) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1151265
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1
InChIInChI=1S/C21H17N3O3S/c1-13-3-4-15-10-16(11-22)20(24-18(15)9-13)28-12-19(25)23-17-7-5-14(6-8-17)21(26)27-2/h3-10H,12H2,1-2H3,(H,23,25)
InChIKeyWHRIDBHMFHMOQG-UHFFFAOYSA-N
XLogP3.93
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
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-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3138422
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
N-(4-acetylphenyl)-2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1151265) is methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1.
What is the InChIKey of methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WHRIDBHMFHMOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-3-4-15-10-16(11-22)20(24-18(15)9-13)28-12-19(25)23-17-7-5-14(6-8-17)21(26)27-2/h3-10H,12H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1151265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).