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

C25H25NO5S — CID 59889280

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

ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 59889280) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889280
• Molecular Formula: C25H25NO5S
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.15
• IUPAC Name: ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CCC(C)C4=O)ccc2c1=O
• InChI: InChI=1S/C25H25NO5S/c1-4-31-25(29)18-12-26(14-6-7-14)21-16(23(18)28)9-8-15(24(21)30-3)20-11-17-19(32-20)10-5-13(2)22(17)27/h8-9,11-14H,4-7,10H2,1-3H3
• InChIKey: MWLFFAZUUTXSEY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 74.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate (CID 59889280) is ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate.

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

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

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

The InChIKey is MWLFFAZUUTXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-31-25(29)18-12-26(14-6-7-14)21-16(23(18)28)9-8-15(24(21)30-3)20-11-17-19(32-20)10-5-13(2)22(17)27/h8-9,11-14H,4-7,10H2,1-3H3.

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

ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-8-methoxy-7-(5-methyl-4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).