methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C21H20N2O3S — CID 1373381

IUPACmethyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2cc1C
InChIInChI=1S/C21H20N2O3S/c1-13-8-9-15-11-14(2)20(23-18(15)10-13)27-12-19(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyFXHLGAVNHSTDHW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1373381) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1373381
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2cc1C
InChIInChI=1S/C21H20N2O3S/c1-13-8-9-15-11-14(2)20(23-18(15)10-13)27-12-19(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyFXHLGAVNHSTDHW-UHFFFAOYSA-N
XLogP4.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 1173353
methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374306
methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
CID 864543
N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate
CID 46357662
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1171902
N-(2,5-dimethylphenyl)-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
CID 1440391
methyl 2-[[2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 46302735
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3133433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1373381) is methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2cc1C.
What is the InChIKey of methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is FXHLGAVNHSTDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-8-9-15-11-14(2)20(23-18(15)10-13)27-12-19(24)22-17-7-5-4-6-16(17)21(25)26-3/h4-11H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 380.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1373381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).