[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate

C29H31N3O4S — CID 58152109

About [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 58152109) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
• PubChem CID: 58152109
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
• SMILES: CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccn1)C2
• InChI: InChI=1S/C29H31N3O4S/c1-2-35-26-9-4-3-7-21(26)11-12-23(33)16-28-25(17-30)24-13-10-20(15-27(24)37-28)19-36-29(34)32-18-22-8-5-6-14-31-22/h3-9,14,20H,2,10-13,15-16,18-19H2,1H3,(H,32,34)
• InChIKey: KTPXLOCMJIJHOC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate (CID 58152109) is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

What is the SMILES notation for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate?

The canonical SMILES for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate is CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccn1)C2.

What is the InChIKey of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate?

The InChIKey is KTPXLOCMJIJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-2-35-26-9-4-3-7-21(26)11-12-23(33)16-28-25(17-30)24-13-10-20(15-27(24)37-28)19-36-29(34)32-18-22-8-5-6-14-31-22/h3-9,14,20H,2,10-13,15-16,18-19H2,1H3,(H,32,34).

What are the key properties of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate?

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 517.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 58152109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).