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

C24H26N4O4S — CID 58152238

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxolan-2-ylmethyl)carbamate (PubChem CID 58152238) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate
• PubChem CID: 58152238
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxolan-2-ylmethyl)carbamate
• SMILES: N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NCC1CCCO1)C2
• InChI: InChI=1S/C24H26N4O4S/c25-12-20-19-7-5-17(15-32-24(30)27-14-18-4-2-10-31-18)11-21(19)33-23(20)28-22(29)8-6-16-3-1-9-26-13-16/h1,3,6,8-9,13,17-18H,2,4-5,7,10-11,14-15H2,(H,27,30)(H,28,29)/b8-6+
• InChIKey: HEKRBKOSHHHPJU-SOFGYWHQSA-N
• XLogP: 3.68
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate (CID 58152238) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NCC1CCCO1)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-(oxolan-2-ylmethyl)carbamate?

The InChIKey is HEKRBKOSHHHPJU-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H26N4O4S/c25-12-20-19-7-5-17(15-32-24(30)27-14-18-4-2-10-31-18)11-21(19)33-23(20)28-22(29)8-6-16-3-1-9-26-13-16/h1,3,6,8-9,13,17-18H,2,4-5,7,10-11,14-15H2,(H,27,30)(H,28,29)/b8-6+.

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-(oxolan-2-ylmethyl)carbamate?

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxolan-2-ylmethyl)carbamate has a molecular weight of 466.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 58152238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).