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

C26H29N5O4S — CID 58152451

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (PubChem CID 58152451) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
• PubChem CID: 58152451
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCCn1ccnc1)C2
• InChI: InChI=1S/C26H29N5O4S/c1-2-34-22-6-4-3-5-18(22)7-10-24(32)30-25-21(16-27)20-9-8-19(15-23(20)36-25)35-26(33)29-12-14-31-13-11-28-17-31/h3-6,11,13,17,19H,2,7-10,12,14-15H2,1H3,(H,29,33)(H,30,32)
• InChIKey: GCOKORLYTCNEIJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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] N-(2-imidazol-1-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (CID 58152451) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCCn1ccnc1)C2.

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

The InChIKey is GCOKORLYTCNEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-2-34-22-6-4-3-5-18(22)7-10-24(32)30-25-21(16-27)20-9-8-19(15-23(20)36-25)35-26(33)29-12-14-31-13-11-28-17-31/h3-6,11,13,17,19H,2,7-10,12,14-15H2,1H3,(H,29,33)(H,30,32).

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate has a molecular weight of 507.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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] N-(2-imidazol-1-ylethyl)carbamate is sourced from PubChem (CID 58152451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).