[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate

C24H24N6O3S — CID 58152447

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate (PubChem CID 58152447) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate
• PubChem CID: 58152447
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate
• SMILES: N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NCCn1ccnc1)C2
• InChI: InChI=1S/C24H24N6O3S/c25-13-20-19-5-3-18(15-33-24(32)28-9-11-30-10-8-27-16-30)12-21(19)34-23(20)29-22(31)6-4-17-2-1-7-26-14-17/h1-2,4,6-8,10,14,16,18H,3,5,9,11-12,15H2,(H,28,32)(H,29,31)/b6-4+
• InChIKey: LFIPXRHGKVHHCS-GQCTYLIASA-N
• XLogP: 3.39
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate (CID 58152447) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate?

The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NCCn1ccnc1)C2.

What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate?

The InChIKey is LFIPXRHGKVHHCS-GQCTYLIASA-N. The full InChI is InChI=1S/C24H24N6O3S/c25-13-20-19-5-3-18(15-33-24(32)28-9-11-30-10-8-27-16-30)12-21(19)34-23(20)29-22(31)6-4-17-2-1-7-26-14-17/h1-2,4,6-8,10,14,16,18H,3,5,9,11-12,15H2,(H,28,32)(H,29,31)/b6-4+.

What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate has a molecular weight of 476.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-imidazol-1-ylethyl)carbamate is sourced from PubChem (CID 58152447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).