(4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C24H24ClN3OS — CID 135878545

About (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135878545) has the molecular formula C24H24ClN3OS and a molecular weight of 438.00 g/mol. Its IUPAC name is (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• PubChem CID: 135878545
• Molecular Formula: C24H24ClN3OS
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.13
• IUPAC Name: (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• SMILES: Cc1ccsc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1cccc(Cl)c1
• InChI: InChI=1S/C24H24ClN3OS/c1-13-8-9-30-22(13)21-19-14(2)27-28(16-7-5-6-15(25)10-16)23(19)26-17-11-24(3,4)12-18(29)20(17)21/h5-10,21,26H,11-12H2,1-4H3/t21-/m0/s1
• InChIKey: CTAKUWBJEVMYHL-NRFANRHFSA-N
• XLogP: 6.40
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The IUPAC name of (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135878545) is (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The canonical SMILES for (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1ccsc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(C)nn2-c1cccc(Cl)c1.

What is the InChIKey of (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The InChIKey is CTAKUWBJEVMYHL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN3OS/c1-13-8-9-30-22(13)21-19-14(2)27-28(16-7-5-6-15(25)10-16)23(19)26-17-11-24(3,4)12-18(29)20(17)21/h5-10,21,26H,11-12H2,1-4H3/t21-/m0/s1.

What are the key properties of (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

(4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 438.00 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135878545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).