ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C25H18F3N5O3S — CID 59888998

About ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 59888998) has the molecular formula C25H18F3N5O3S and a molecular weight of 525.51 g/mol. Its IUPAC name is ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 59888998
• Molecular Formula: C25H18F3N5O3S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.11
• IUPAC Name: ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(-c3cc4c(s3)C(N=[N+]=[N-])CCC4)c(F)cc2c1=O
• InChI: InChI=1S/C25H18F3N5O3S/c1-2-36-25(35)15-11-33(19-7-6-13(26)9-16(19)27)24-14(22(15)34)10-17(28)21(30-24)20-8-12-4-3-5-18(31-32-29)23(12)37-20/h6-11,18H,2-5H2,1H3
• InChIKey: JNUHXYMZZYWOPW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 59888998) is ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(-c3cc4c(s3)C(N=[N+]=[N-])CCC4)c(F)cc2c1=O.

What is the InChIKey of ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is JNUHXYMZZYWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3S/c1-2-36-25(35)15-11-33(19-7-6-13(26)9-16(19)27)24-14(22(15)34)10-17(28)21(30-24)20-8-12-4-3-5-18(31-32-29)23(12)37-20/h6-11,18H,2-5H2,1H3.

What are the key properties of ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 525.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(7-azido-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 59888998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).