7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C31H33F2NO5SSi — CID 59889014

About 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 59889014) has the molecular formula C31H33F2NO5SSi and a molecular weight of 597.76 g/mol. Its IUPAC name is 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59889014
• Molecular Formula: C31H33F2NO5SSi
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.18
• IUPAC Name: 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)C(O[Si](C)(C)C(C)(C)C)CCC3)ccc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C31H33F2NO5SSi/c1-31(2,3)41(5,6)39-24-9-7-8-17-14-25(40-29(17)24)19-11-12-20-26(28(19)38-4)34(16-21(27(20)35)30(36)37)23-13-10-18(32)15-22(23)33/h10-16,24H,7-9H2,1-6H3,(H,36,37)
• InChIKey: UABWZHXQJOLMFG-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 59889014) is 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(O[Si](C)(C)C(C)(C)C)CCC3)ccc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.

What is the InChIKey of 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UABWZHXQJOLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO5SSi/c1-31(2,3)41(5,6)39-24-9-7-8-17-14-25(40-29(17)24)19-11-12-20-26(28(19)38-4)34(16-21(27(20)35)30(36)37)23-13-10-18(32)15-22(23)33/h10-16,24H,7-9H2,1-6H3,(H,36,37).

What are the key properties of 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 597.76 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2,4-difluorophenyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59889014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).