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

C28H22N4O5S — CID 136899090

IUPAC2-[(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
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C28H22N4O5S/c1-15-24-25(16-6-4-7-18(12-16)32(36)37)26-20(13-17(14-22(26)33)23-10-5-11-38-23)29-27(24)31(30-15)21-9-3-2-8-19(21)28(34)35/h2-12,17,25,29H,13-14H2,1H3,(H,34,35)/t17-,25+/m0/s1
InChIKeyFBANEWQEXNESHV-SSOJOUAXSA-N
MW526.57 g/mol
LogP5.81
Rot. Bonds5

About 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

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 (PubChem CID 136899090) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID136899090
Molecular FormulaC28H22N4O5S
Molecular Weight526.57 g/mol
Exact Mass526.13
IUPAC Name2-[(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
SMILESCc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C28H22N4O5S/c1-15-24-25(16-6-4-7-18(12-16)32(36)37)26-20(13-17(14-22(26)33)23-10-5-11-38-23)29-27(24)31(30-15)21-9-3-2-8-19(21)28(34)35/h2-12,17,25,29H,13-14H2,1H3,(H,34,35)/t17-,25+/m0/s1
InChIKeyFBANEWQEXNESHV-SSOJOUAXSA-N
XLogP5.81
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[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-[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,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-[(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
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913385
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979
2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5194171
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2.
What is the InChIKey of 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?
The InChIKey is FBANEWQEXNESHV-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-15-24-25(16-6-4-7-18(12-16)32(36)37)26-20(13-17(14-22(26)33)23-10-5-11-38-23)29-27(24)31(30-15)21-9-3-2-8-19(21)28(34)35/h2-12,17,25,29H,13-14H2,1H3,(H,34,35)/t17-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.57 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136899090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).