methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate

C28H32N2O6S — CID 59889122

About methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate

methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 59889122) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889122
• Molecular Formula: C28H32N2O6S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.20
• IUPAC Name: methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
• SMILES: COC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)C(NC(=O)OC(C)(C)C)CCC4)ccc2c1=O
• InChI: InChI=1S/C28H32N2O6S/c1-28(2,3)36-27(33)29-20-8-6-7-15-13-21(37-25(15)20)17-11-12-18-22(24(17)34-4)30(16-9-10-16)14-19(23(18)31)26(32)35-5/h11-14,16,20H,6-10H2,1-5H3,(H,29,33)
• InChIKey: FKPUREVRWQUMSR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate (CID 59889122) is methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)C(NC(=O)OC(C)(C)C)CCC4)ccc2c1=O.

What is the InChIKey of methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is FKPUREVRWQUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-28(2,3)36-27(33)29-20-8-6-7-15-13-21(37-25(15)20)17-11-12-18-22(24(17)34-4)30(16-9-10-16)14-19(23(18)31)26(32)35-5/h11-14,16,20H,6-10H2,1-5H3,(H,29,33).

What are the key properties of methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate?

methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).