1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C29H27FN2O4S — CID 70137259

About 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 70137259) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70137259
• Molecular Formula: C29H27FN2O4S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)C(NCc2ccc(F)cc2)CCC3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C29H27FN2O4S/c1-36-27-20(11-12-21-25(27)32(19-9-10-19)15-22(26(21)33)29(34)35)24-13-17-3-2-4-23(28(17)37-24)31-14-16-5-7-18(30)8-6-16/h5-8,11-13,15,19,23,31H,2-4,9-10,14H2,1H3,(H,34,35)
• InChIKey: JLPQCAPTNKJGEC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 70137259) is 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(NCc2ccc(F)cc2)CCC3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JLPQCAPTNKJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-36-27-20(11-12-21-25(27)32(19-9-10-19)15-22(26(21)33)29(34)35)24-13-17-3-2-4-23(28(17)37-24)31-14-16-5-7-18(30)8-6-16/h5-8,11-13,15,19,23,31H,2-4,9-10,14H2,1H3,(H,34,35).

What are the key properties of 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[7-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).