2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

C34H27N3O4S — CID 135646282

IUPAC2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C34H27N3O4S/c1-20-30-31(21-9-7-12-24(17-21)41-23-10-3-2-4-11-23)32-26(18-22(19-28(32)38)29-15-8-16-42-29)35-33(30)37(36-20)27-14-6-5-13-25(27)34(39)40/h2-17,22,31,35H,18-19H2,1H3,(H,39,40)
InChIKeyFSQSSNCTLZBQKY-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.69
Rot. Bonds6

About 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid

2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (PubChem CID 135646282) has the molecular formula C34H27N3O4S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
PubChem CID135646282
Molecular FormulaC34H27N3O4S
Molecular Weight573.67 g/mol
Exact Mass573.17
IUPAC Name2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C34H27N3O4S/c1-20-30-31(21-9-7-12-24(17-21)41-23-10-3-2-4-11-23)32-26(18-22(19-28(32)38)29-15-8-16-42-29)35-33(30)37(36-20)27-14-6-5-13-25(27)34(39)40/h2-17,22,31,35H,18-19H2,1H3,(H,39,40)
InChIKeyFSQSSNCTLZBQKY-UHFFFAOYSA-N
XLogP7.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4R,7S)-3-methyl-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 136899090
2-[4-(4-carboxyphenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135646244
2-[(4S,7S)-3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135913824
2-[(4R,7R)-3-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 136852568
2-[(4S,7R)-4-(2,3-dimethoxyphenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 136852624
2-[4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135906268
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
2-[(4S)-3-methyl-5-oxo-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135914050
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979
(4R,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51419266
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?
The IUPAC name of 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid (CID 135646282) is 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?
The canonical SMILES for 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is Cc1nn(-c2ccccc2C(=O)O)c2c1C(c1cccc(Oc3ccccc3)c1)C1=C(CC(c3cccs3)CC1=O)N2.
What is the InChIKey of 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?
The InChIKey is FSQSSNCTLZBQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O4S/c1-20-30-31(21-9-7-12-24(17-21)41-23-10-3-2-4-11-23)32-26(18-22(19-28(32)38)29-15-8-16-42-29)35-33(30)37(36-20)27-14-6-5-13-25(27)34(39)40/h2-17,22,31,35H,18-19H2,1H3,(H,39,40).
What are the key properties of 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid?
2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid has a molecular weight of 573.67 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid is sourced from PubChem (CID 135646282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).