ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

C24H22BrNO5S — CID 59889074

About ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59889074) has the molecular formula C24H22BrNO5S and a molecular weight of 516.41 g/mol. Its IUPAC name is ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889074
• Molecular Formula: C24H22BrNO5S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 515.04
• IUPAC Name: ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC(Br)C4=O)ccc2c1=O
• InChI: InChI=1S/C24H22BrNO5S/c1-3-31-24(29)16-11-26(12-4-5-12)20-14(21(16)27)7-6-13(23(20)30-2)19-10-15-18(32-19)9-8-17(25)22(15)28/h6-7,10-12,17H,3-5,8-9H2,1-2H3
• InChIKey: TZDUNSNPGPTJBN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59889074) is ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC(Br)C4=O)ccc2c1=O.

What is the InChIKey of ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is TZDUNSNPGPTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO5S/c1-3-31-24(29)16-11-26(12-4-5-12)20-14(21(16)27)7-6-13(23(20)30-2)19-10-15-18(32-19)9-8-17(25)22(15)28/h6-7,10-12,17H,3-5,8-9H2,1-2H3.

What are the key properties of ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 516.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(5-bromo-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).