[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C32H38O7SSi — CID 18188357

About [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18188357) has the molecular formula C32H38O7SSi and a molecular weight of 594.80 g/mol. Its IUPAC name is [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18188357
• Molecular Formula: C32H38O7SSi
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.21
• IUPAC Name: [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O[Si](C)(C)C(C)(C)C)c3)sc2c1
• InChI: InChI=1S/C32H38O7SSi/c1-32(2,3)41(9,10)39-24-15-19(11-14-23(24)35-5)31-28(22-13-12-21(34-4)18-27(22)40-31)29(33)20-16-25(36-6)30(38-8)26(17-20)37-7/h11-18H,1-10H3
• InChIKey: QLADSUINHBSANP-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18188357) is [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O[Si](C)(C)C(C)(C)C)c3)sc2c1.

What is the InChIKey of [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is QLADSUINHBSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O7SSi/c1-32(2,3)41(9,10)39-24-15-19(11-14-23(24)35-5)31-28(22-13-12-21(34-4)18-27(22)40-31)29(33)20-16-25(36-6)30(38-8)26(17-20)37-7/h11-18H,1-10H3.

What are the key properties of [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone?

[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 594.80 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-6-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18188357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).