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

C30H27N3O5S — CID 136852624

IUPAC2-[(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
SMILESCOc1cccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)c1OC
InChIInChI=1S/C30H27N3O5S/c1-16-25-26(19-9-6-11-23(37-2)28(19)38-3)27-20(14-17(15-22(27)34)24-12-7-13-39-24)31-29(25)33(32-16)21-10-5-4-8-18(21)30(35)36/h4-13,17,26,31H,14-15H2,1-3H3,(H,35,36)/t17-,26-/m1/s1
InChIKeyYOLZAQSNKCHMEN-WGDIFIGCSA-N
MW541.63 g/mol
LogP5.92
Rot. Bonds6

About 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

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 (PubChem CID 136852624) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID136852624
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name2-[(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
SMILESCOc1cccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)c1OC
InChIInChI=1S/C30H27N3O5S/c1-16-25-26(19-9-6-11-23(37-2)28(19)38-3)27-20(14-17(15-22(27)34)24-12-7-13-39-24)31-29(25)33(32-16)21-10-5-4-8-18(21)30(35)36/h4-13,17,26,31H,14-15H2,1-3H3,(H,35,36)/t17-,26-/m1/s1
InChIKeyYOLZAQSNKCHMEN-WGDIFIGCSA-N
XLogP5.92
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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-[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-[(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-[(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
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768
2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4287898
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913435
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
(5R,8R)-5-(2,3-dimethoxyphenyl)-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3c2c(C)nn3-c2ccccc2C(=O)O)c1OC.
What is the InChIKey of 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?
The InChIKey is YOLZAQSNKCHMEN-WGDIFIGCSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-16-25-26(19-9-6-11-23(37-2)28(19)38-3)27-20(14-17(15-22(27)34)24-12-7-13-39-24)31-29(25)33(32-16)21-10-5-4-8-18(21)30(35)36/h4-13,17,26,31H,14-15H2,1-3H3,(H,35,36)/t17-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136852624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).