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

C27H30N4O4S — CID 58152190

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

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate (PubChem CID 58152190) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
• PubChem CID: 58152190
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
• SMILES: CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cncn1C)C2
• InChI: InChI=1S/C27H30N4O4S/c1-3-34-24-7-5-4-6-18(24)8-9-20(32)12-25-23(14-28)22-11-10-21(13-26(22)36-25)35-27(33)30-16-19-15-29-17-31(19)2/h4-7,15,17,21H,3,8-13,16H2,1-2H3,(H,30,33)
• InChIKey: POIZQIZYBJVRGF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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] N-[(3-methylimidazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate (CID 58152190) is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cncn1C)C2.

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

The InChIKey is POIZQIZYBJVRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-3-34-24-7-5-4-6-18(24)8-9-20(32)12-25-23(14-28)22-11-10-21(13-26(22)36-25)35-27(33)30-16-19-15-29-17-31(19)2/h4-7,15,17,21H,3,8-13,16H2,1-2H3,(H,30,33).

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

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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] N-[(3-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).