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

C25H27N5O4S — CID 58152207

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

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 58152207) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
• PubChem CID: 58152207
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2nccn2C)C3)c1
• InChI: InChI=1S/C25H27N5O4S/c1-30-11-10-27-22(30)15-28-25(32)34-18-7-8-19-20(14-26)24(35-21(19)13-18)29-23(31)9-6-16-4-3-5-17(12-16)33-2/h3-5,10-12,18H,6-9,13,15H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: IVESHLLDOXOUFF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate (CID 58152207) is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2nccn2C)C3)c1.

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

The InChIKey is IVESHLLDOXOUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-30-11-10-27-22(30)15-28-25(32)34-18-7-8-19-20(14-26)24(35-21(19)13-18)29-23(31)9-6-16-4-3-5-17(12-16)33-2/h3-5,10-12,18H,6-9,13,15H2,1-2H3,(H,28,32)(H,29,31).

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

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 493.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 58152207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).