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

C25H27N5O4S — CID 66942393

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

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (PubChem CID 66942393) 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-(2-imidazol-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
• PubChem CID: 66942393
• 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-(2-imidazol-1-ylethyl)carbamate
• SMILES: COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCCn2ccnc2)C3)c1
• InChI: InChI=1S/C25H27N5O4S/c1-33-18-4-2-3-17(13-18)5-8-23(31)29-24-21(15-26)20-7-6-19(14-22(20)35-24)34-25(32)28-10-12-30-11-9-27-16-30/h2-4,9,11,13,16,19H,5-8,10,12,14H2,1H3,(H,28,32)(H,29,31)
• InChIKey: BKKBGQCFOFEMRR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.68
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-(2-imidazol-1-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate (CID 66942393) is [3-cyano-2-[3-(3-methoxyphenyl)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-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate?

The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCCn2ccnc2)C3)c1.

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

The InChIKey is BKKBGQCFOFEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-18-4-2-3-17(13-18)5-8-23(31)29-24-21(15-26)20-7-6-19(14-22(20)35-24)34-25(32)28-10-12-30-11-9-27-16-30/h2-4,9,11,13,16,19H,5-8,10,12,14H2,1H3,(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-(2-imidazol-1-ylethyl)carbamate?

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate has a molecular weight of 493.59 g/mol, XLogP of 3.68, 9 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-(2-imidazol-1-ylethyl)carbamate is sourced from PubChem (CID 66942393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).