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

C29H23N3O5S — CID 135646244

IUPAC2-[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
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C29H23N3O5S/c1-15-24-25(16-8-10-17(11-9-16)28(34)35)26-20(13-18(14-22(26)33)23-7-4-12-38-23)30-27(24)32(31-15)21-6-3-2-5-19(21)29(36)37/h2-12,18,25,30H,13-14H2,1H3,(H,34,35)(H,36,37)
InChIKeyGGTONOBVPXHKCM-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.60
Rot. Bonds5

About 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

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 (PubChem CID 135646244) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135646244
Molecular FormulaC29H23N3O5S
Molecular Weight525.59 g/mol
Exact Mass525.14
IUPAC Name2-[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
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(c3cccs3)CC1=O)N2
InChIInChI=1S/C29H23N3O5S/c1-15-24-25(16-8-10-17(11-9-16)28(34)35)26-20(13-18(14-22(26)33)23-7-4-12-38-23)30-27(24)32(31-15)21-6-3-2-5-19(21)29(36)37/h2-12,18,25,30H,13-14H2,1H3,(H,34,35)(H,36,37)
InChIKeyGGTONOBVPXHKCM-UHFFFAOYSA-N
XLogP5.60
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
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-[(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
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
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
4-[(6S,9R)-2-amino-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135914218
4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950242
2-[4-(1H-imidazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135646350
2-[4-[(4R,7S)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2C(=O)O)c2c1C(c1ccc(C(=O)O)cc1)C1=C(CC(c3cccs3)CC1=O)N2.
What is the InChIKey of 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?
The InChIKey is GGTONOBVPXHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-15-24-25(16-8-10-17(11-9-16)28(34)35)26-20(13-18(14-22(26)33)23-7-4-12-38-23)30-27(24)32(31-15)21-6-3-2-5-19(21)29(36)37/h2-12,18,25,30H,13-14H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 525.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135646244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).