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

C20H17N2O4S- — CID 3637014

IUPAC3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3cccc(C(=O)[O-])c3)nc2c1
InChIInChI=1S/C20H18N2O4S/c1-12-8-19(22-17-10-15(26-2)6-7-16(12)17)27-11-18(23)21-14-5-3-4-13(9-14)20(24)25/h3-10H,11H2,1-2H3,(H,21,23)(H,24,25)/p-1
InChIKeyLGQBAUJSMHUQIY-UHFFFAOYSA-M
MW381.43 g/mol
LogP2.65
Rot. Bonds6

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

3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3637014) has the molecular formula C20H17N2O4S- and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Name3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3637014
Molecular FormulaC20H17N2O4S-
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3cccc(C(=O)[O-])c3)nc2c1
InChIInChI=1S/C20H18N2O4S/c1-12-8-19(22-17-10-15(26-2)6-7-16(12)17)27-11-18(23)21-14-5-3-4-13(9-14)20(24)25/h3-10H,11H2,1-2H3,(H,21,23)(H,24,25)/p-1
InChIKeyLGQBAUJSMHUQIY-UHFFFAOYSA-M
XLogP2.65
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4597948
N'-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]benzohydrazide
CID 2546662
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2523123
sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane
CID 16644549
N-ethyl-3-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzamide
CID 25408330
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46367251
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2536154
N-(3-methoxyphenyl)-2-[4-methyl-6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]sulfanylacetamide
CID 46367234
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2124643
potassium 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 44889725
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 3637014) is 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is COc1ccc2c(C)cc(SCC(=O)Nc3cccc(C(=O)[O-])c3)nc2c1.
What is the InChIKey of 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is LGQBAUJSMHUQIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O4S/c1-12-8-19(22-17-10-15(26-2)6-7-16(12)17)27-11-18(23)21-14-5-3-4-13(9-14)20(24)25/h3-10H,11H2,1-2H3,(H,21,23)(H,24,25)/p-1.
What are the key properties of 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3637014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).