2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone

C29H31NO5S2 — CID 161146856

About 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone

2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone (PubChem CID 161146856) has the molecular formula C29H31NO5S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone
• PubChem CID: 161146856
• Molecular Formula: C29H31NO5S2
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone
• SMILES: COc1ccc(CC(=O)c2c(CC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C29H31NO5S2/c1-35-22-13-11-20(12-14-22)17-26(32)29-24-9-2-3-10-27(24)36-28(29)19-25(31)21-7-6-8-23(18-21)37(33,34)30-15-4-5-16-30/h6-8,11-14,18H,2-5,9-10,15-17,19H2,1H3
• InChIKey: UODZWUDNUXGARC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone?

The IUPAC name of 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone (CID 161146856) is 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone.

What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone?

The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone is COc1ccc(CC(=O)c2c(CC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)sc3c2CCCC3)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone?

The InChIKey is UODZWUDNUXGARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S2/c1-35-22-13-11-20(12-14-22)17-26(32)29-24-9-2-3-10-27(24)36-28(29)19-25(31)21-7-6-8-23(18-21)37(33,34)30-15-4-5-16-30/h6-8,11-14,18H,2-5,9-10,15-17,19H2,1H3.

What are the key properties of 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone?

2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone has a molecular weight of 537.70 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 161146856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).