3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one

C23H23NO2S — CID 59889261

About 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one

3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one (PubChem CID 59889261) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one.

Molecular Properties

• Compound Name: 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one
• PubChem CID: 59889261
• Molecular Formula: C23H23NO2S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.14
• IUPAC Name: 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one
• SMILES: CC(=O)c1cn(C2CC2)c2cc(-c3cc4c(s3)C(C)CCC4)ccc2c1=O
• InChI: InChI=1S/C23H23NO2S/c1-13-4-3-5-16-11-21(27-23(13)16)15-6-9-18-20(10-15)24(17-7-8-17)12-19(14(2)25)22(18)26/h6,9-13,17H,3-5,7-8H2,1-2H3
• InChIKey: GIVYMCBFWFSNDS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 39.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one?

The IUPAC name of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one (CID 59889261) is 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one.

What is the SMILES notation for 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one?

The canonical SMILES for 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one is CC(=O)c1cn(C2CC2)c2cc(-c3cc4c(s3)C(C)CCC4)ccc2c1=O.

What is the InChIKey of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one?

The InChIKey is GIVYMCBFWFSNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-13-4-3-5-16-11-21(27-23(13)16)15-6-9-18-20(10-15)24(17-7-8-17)12-19(14(2)25)22(18)26/h6,9-13,17H,3-5,7-8H2,1-2H3.

What are the key properties of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one?

3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one has a molecular weight of 377.51 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)quinolin-4-one is sourced from PubChem (CID 59889261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).