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

C27H31N5O4S — CID 66942570

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate (PubChem CID 66942570) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
• PubChem CID: 66942570
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cncn1C)C2
• InChI: InChI=1S/C27H31N5O4S/c1-3-35-23-7-5-4-6-19(23)9-11-25(33)31-26-22(13-28)21-10-8-18(12-24(21)37-26)16-36-27(34)30-15-20-14-29-17-32(20)2/h4-7,14,17-18H,3,8-12,15-16H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: QHILAALAIDNICY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.35
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]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate (CID 66942570) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]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-[(3-methylimidazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1cncn1C)C2.

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

The InChIKey is QHILAALAIDNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-3-35-23-7-5-4-6-19(23)9-11-25(33)31-26-22(13-28)21-10-8-18(12-24(21)37-26)16-36-27(34)30-15-20-14-29-17-32(20)2/h4-7,14,17-18H,3,8-12,15-16H2,1-2H3,(H,30,34)(H,31,33).

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 4.35, 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]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 66942570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).