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

C28H28N4O4S — CID 58152473

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

[3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 58152473) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
• PubChem CID: 58152473
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate
• SMILES: CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccn1)C2
• InChI: InChI=1S/C28H28N4O4S/c1-2-35-24-9-4-3-7-20(24)11-13-26(33)32-27-23(16-29)22-12-10-19(15-25(22)37-27)18-36-28(34)31-17-21-8-5-6-14-30-21/h3-9,11,13-14,19H,2,10,12,15,17-18H2,1H3,(H,31,34)(H,32,33)/b13-11+
• InChIKey: FJWPTVAOEKNOSQ-ACCUITESSA-N
• XLogP: 5.10
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate (CID 58152473) is [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate is CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1ccccn1)C2.

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

The InChIKey is FJWPTVAOEKNOSQ-ACCUITESSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-2-35-24-9-4-3-7-20(24)11-13-26(33)32-27-23(16-29)22-12-10-19(15-25(22)37-27)18-36-28(34)31-17-21-8-5-6-14-30-21/h3-9,11,13-14,19H,2,10,12,15,17-18H2,1H3,(H,31,34)(H,32,33)/b13-11+.

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

[3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 516.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 58152473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).