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

C28H30N4O4S — CID 66943531

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 66943531) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 66943531
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cccnc1)C2
• InChI: InChI=1S/C28H30N4O4S/c1-2-35-24-8-4-3-7-21(24)10-12-26(33)32-27-23(15-29)22-11-9-19(14-25(22)37-27)18-36-28(34)31-17-20-6-5-13-30-16-20/h3-8,13,16,19H,2,9-12,14,17-18H2,1H3,(H,31,34)(H,32,33)
• InChIKey: HOZPPNXBLGFQLX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 66943531) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cccnc1)C2.

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

The InChIKey is HOZPPNXBLGFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-2-35-24-8-4-3-7-21(24)10-12-26(33)32-27-23(15-29)22-11-9-19(14-25(22)37-27)18-36-28(34)31-17-20-6-5-13-30-16-20/h3-8,13,16,19H,2,9-12,14,17-18H2,1H3,(H,31,34)(H,32,33).

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 518.64 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 66943531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).