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

C22H19N3O3S — CID 135914050

About 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

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 (PubChem CID 135914050) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135914050
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: 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
• SMILES: Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccsc1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C22H19N3O3S/c1-12-18-19(13-9-10-29-11-13)20-15(6-4-8-17(20)26)23-21(18)25(24-12)16-7-3-2-5-14(16)22(27)28/h2-3,5,7,9-11,19,23H,4,6,8H2,1H3,(H,27,28)/t19-/m0/s1
• InChIKey: WDKPGNZPNLXBTO-IBGZPJMESA-N
• XLogP: 4.50
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccsc1)C1=C(CCCC1=O)N2.

What is the InChIKey of 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?

The InChIKey is WDKPGNZPNLXBTO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-12-18-19(13-9-10-29-11-13)20-15(6-4-8-17(20)26)23-21(18)25(24-12)16-7-3-2-5-14(16)22(27)28/h2-3,5,7,9-11,19,23H,4,6,8H2,1H3,(H,27,28)/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 405.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135914050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).