3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one

C22H22N2O2S — CID 59889271

About 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one

3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one (PubChem CID 59889271) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one
• PubChem CID: 59889271
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one
• SMILES: CC(=O)c1cn(C2CC2)c2nc(-c3cc4c(s3)C(C)CCC4)ccc2c1=O
• InChI: InChI=1S/C22H22N2O2S/c1-12-4-3-5-14-10-19(27-21(12)14)18-9-8-16-20(26)17(13(2)25)11-24(15-6-7-15)22(16)23-18/h8-12,15H,3-7H2,1-2H3
• InChIKey: VESVPJYUQIZERG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1,8-naphthyridin-4-one?

The IUPAC name of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one (CID 59889271) is 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one.

What is the SMILES notation for 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one?

The canonical SMILES for 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one is CC(=O)c1cn(C2CC2)c2nc(-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)-1,8-naphthyridin-4-one?

The InChIKey is VESVPJYUQIZERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-12-4-3-5-14-10-19(27-21(12)14)18-9-8-16-20(26)17(13(2)25)11-24(15-6-7-15)22(16)23-18/h8-12,15H,3-7H2,1-2H3.

What are the key properties of 3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one?

3-acetyl-1-cyclopropyl-7-(7-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 378.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)-1,8-naphthyridin-4-one is sourced from PubChem (CID 59889271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).