[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate

C25H24N4O3S2 — CID 66942148

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

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 66942148) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate
• PubChem CID: 66942148
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2cccs2)sc2c1CCC(COC(=O)NCCc1cccnc1)C2
• InChI: InChI=1S/C25H24N4O3S2/c26-14-21-20-7-5-18(16-32-25(31)28-11-9-17-3-1-10-27-15-17)13-22(20)34-24(21)29-23(30)8-6-19-4-2-12-33-19/h1-4,6,8,10,12,15,18H,5,7,9,11,13,16H2,(H,28,31)(H,29,30)
• InChIKey: DINHCHBINIQZPE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	4.80
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-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate (CID 66942148) is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate is N#Cc1c(NC(=O)C=Cc2cccs2)sc2c1CCC(COC(=O)NCCc1cccnc1)C2.

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

The InChIKey is DINHCHBINIQZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c26-14-21-20-7-5-18(16-32-25(31)28-11-9-17-3-1-10-27-15-17)13-22(20)34-24(21)29-23(30)8-6-19-4-2-12-33-19/h1-4,6,8,10,12,15,18H,5,7,9,11,13,16H2,(H,28,31)(H,29,30).

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

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 492.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 66942148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).