ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

C31H41NO5SSi — CID 59889160

About ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59889160) has the molecular formula C31H41NO5SSi and a molecular weight of 567.82 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59889160
• Molecular Formula: C31H41NO5SSi
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.25
• IUPAC Name: ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CC(C)(C)CC4O[Si](C)(C)C(C)C)ccc2c1=O
• InChI: InChI=1S/C31H41NO5SSi/c1-9-36-30(34)23-17-32(19-10-11-19)27-21(28(23)33)13-12-20(29(27)35-6)25-14-22-24(37-39(7,8)18(2)3)15-31(4,5)16-26(22)38-25/h12-14,17-19,24H,9-11,15-16H2,1-8H3
• InChIKey: LICIDQGLESUCSU-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 66.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59889160) is ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)CC(C)(C)CC4O[Si](C)(C)C(C)C)ccc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is LICIDQGLESUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5SSi/c1-9-36-30(34)23-17-32(19-10-11-19)27-21(28(23)33)13-12-20(29(27)35-6)25-14-22-24(37-39(7,8)18(2)3)15-31(4,5)16-26(22)38-25/h12-14,17-19,24H,9-11,15-16H2,1-8H3.

What are the key properties of ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 567.82 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-7-[4-[dimethyl(propan-2-yl)silyl]oxy-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59889160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).