5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid

C15H13NO3S2 — CID 95128503

IUPAC5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
SMILESCSc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(C(=O)O)s1
InChIInChI=1S/C15H13NO3S2/c1-20-8-2-3-9-10(7-14(17)16-11(9)6-8)12-4-5-13(21-12)15(18)19/h2-6,10H,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyPXBOKEXEKOJWJK-JTQLQIEISA-N
MW319.41 g/mol
LogP3.64
Rot. Bonds3

About 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid

5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid (PubChem CID 95128503) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
PubChem CID95128503
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
SMILESCSc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(C(=O)O)s1
InChIInChI=1S/C15H13NO3S2/c1-20-8-2-3-9-10(7-14(17)16-11(9)6-8)12-4-5-13(21-12)15(18)19/h2-6,10H,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyPXBOKEXEKOJWJK-JTQLQIEISA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[(9R)-1-ethyl-2,7-dioxo-8,9-dihydro-6H-pyrido[3,2-g][1,4]benzoxazin-9-yl]thiophene-2-carboxylic acid
CID 95130394
(4S)-4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 95136942
(9R)-9-(5-methylthiophen-2-yl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1250110
N-[7-methoxy-4-(3-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide
CID 169410752
(2S)-6-methylsulfanyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130616337
7-methyl-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 105499107
7-(3-methyl-2-oxoimidazolidin-1-yl)-4-(1,3-thiazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
CID 169422313
2-(7-tert-butyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetic acid
CID 82159947
4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
CID 66083196
(7R)-7-(2,5-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060989
(4S)-7-hydroxy-4-(4-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 95166951
(7R)-7-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061105

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid (CID 95128503) is 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid is CSc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is PXBOKEXEKOJWJK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-20-8-2-3-9-10(7-14(17)16-11(9)6-8)12-4-5-13(21-12)15(18)19/h2-6,10H,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid?
5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-7-methylsulfanyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 95128503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).