4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid

C21H19NO4S — CID 69459979

IUPAC4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(O)c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C21H19NO4S/c1-11-18(21(25)26)19(12-4-2-5-14(23)8-12)20-15(22-11)9-13(10-16(20)24)17-6-3-7-27-17/h2-8,13,19,22-23H,9-10H2,1H3,(H,25,26)
InChIKeyKEEQKEPGRQAQTO-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.90
Rot. Bonds3

About 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid

4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid (PubChem CID 69459979) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
PubChem CID69459979
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(O)c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C21H19NO4S/c1-11-18(21(25)26)19(12-4-2-5-14(23)8-12)20-15(22-11)9-13(10-16(20)24)17-6-3-7-27-17/h2-8,13,19,22-23H,9-10H2,1H3,(H,25,26)
InChIKeyKEEQKEPGRQAQTO-UHFFFAOYSA-N
XLogP3.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073429
[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51400092
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043963
methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043628
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043946
methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2898276
methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073336
N-(3-fluorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 5294816
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
methyl (4R,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319860
propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319769

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid?
The IUPAC name of 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid (CID 69459979) is 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(O)c2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid?
The InChIKey is KEEQKEPGRQAQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-11-18(21(25)26)19(12-4-2-5-14(23)8-12)20-15(22-11)9-13(10-16(20)24)17-6-3-7-27-17/h2-8,13,19,22-23H,9-10H2,1H3,(H,25,26).
What are the key properties of 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid?
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 69459979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).