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

C22H20FN5O2S — CID 59888977

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

3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one (PubChem CID 59888977) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one.

Molecular Properties

• Compound Name: 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one
• PubChem CID: 59888977
• Molecular Formula: C22H20FN5O2S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.13
• IUPAC Name: 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one
• SMILES: CC(=O)c1cn(C2CC2)c2nc(-c3cc4c(s3)CCCC4N=[N+]=[N-])c(F)c(C)c2c1=O
• InChI: InChI=1S/C22H20FN5O2S/c1-10-18-21(30)14(11(2)29)9-28(12-6-7-12)22(18)25-20(19(10)23)17-8-13-15(26-27-24)4-3-5-16(13)31-17/h8-9,12,15H,3-7H2,1-2H3
• InChIKey: XJNHARXDWLZLBE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 100.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one?

The IUPAC name of 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one (CID 59888977) is 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one.

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

The canonical SMILES for 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one is CC(=O)c1cn(C2CC2)c2nc(-c3cc4c(s3)CCCC4N=[N+]=[N-])c(F)c(C)c2c1=O.

What is the InChIKey of 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one?

The InChIKey is XJNHARXDWLZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-10-18-21(30)14(11(2)29)9-28(12-6-7-12)22(18)25-20(19(10)23)17-8-13-15(26-27-24)4-3-5-16(13)31-17/h8-9,12,15H,3-7H2,1-2H3.

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

3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one has a molecular weight of 437.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-(4-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-5-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 59888977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).