1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid

C28H31N3O5S — CID 70136768

About 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid (PubChem CID 70136768) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
• PubChem CID: 70136768
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)CCCC3NC(=O)N2CCCCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C28H31N3O5S/c1-36-26-17(10-11-18-24(26)31(16-8-9-16)15-20(25(18)32)27(33)34)23-14-19-21(6-5-7-22(19)37-23)29-28(35)30-12-3-2-4-13-30/h10-11,14-16,21H,2-9,12-13H2,1H3,(H,29,35)(H,33,34)
• InChIKey: HYYUITPZFQMGAX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid (CID 70136768) is 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NC(=O)N2CCCCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid?

The InChIKey is HYYUITPZFQMGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-36-26-17(10-11-18-24(26)31(16-8-9-16)15-20(25(18)32)27(33)34)23-14-19-21(6-5-7-22(19)37-23)29-28(35)30-12-3-2-4-13-30/h10-11,14-16,21H,2-9,12-13H2,1H3,(H,29,35)(H,33,34).

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

1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 70136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).