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

C28H31F2N3O5S — CID 59889256

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

ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 59889256) has the molecular formula C28H31F2N3O5S and a molecular weight of 559.64 g/mol. Its IUPAC name is ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889256
• Molecular Formula: C28H31F2N3O5S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.20
• IUPAC Name: ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(F)c(-c3cc4c(s3)CCCC4NC(=O)OC(C)(C)C)c(F)c(N)c2c1=O
• InChI: InChI=1S/C28H31F2N3O5S/c1-5-37-26(35)15-12-33(13-9-10-13)24-20(25(15)34)23(31)21(29)19(22(24)30)18-11-14-16(7-6-8-17(14)39-18)32-27(36)38-28(2,3)4/h11-13,16H,5-10,31H2,1-4H3,(H,32,36)
• InChIKey: WEGURNCUCXUSCB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate (CID 59889256) is ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(-c3cc4c(s3)CCCC4NC(=O)OC(C)(C)C)c(F)c(N)c2c1=O.

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

The InChIKey is WEGURNCUCXUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O5S/c1-5-37-26(35)15-12-33(13-9-10-13)24-20(25(15)34)23(31)21(29)19(22(24)30)18-11-14-16(7-6-8-17(14)39-18)32-27(36)38-28(2,3)4/h11-13,16H,5-10,31H2,1-4H3,(H,32,36).

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

ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).