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

C21H18N4O3S3 — CID 66943854

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate (PubChem CID 66943854) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate
• PubChem CID: 66943854
• Molecular Formula: C21H18N4O3S3
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.05
• IUPAC Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccsc2)sc2c1CCC(OC(=O)NCc1nccs1)C2
• InChI: InChI=1S/C21H18N4O3S3/c22-10-16-15-3-2-14(28-21(27)24-11-19-23-6-8-30-19)9-17(15)31-20(16)25-18(26)4-1-13-5-7-29-12-13/h1,4-8,12,14H,2-3,9,11H2,(H,24,27)(H,25,26)
• InChIKey: KUGSWSYJMIVBBV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.57
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-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate (CID 66943854) is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate is N#Cc1c(NC(=O)C=Cc2ccsc2)sc2c1CCC(OC(=O)NCc1nccs1)C2.

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

The InChIKey is KUGSWSYJMIVBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c22-10-16-15-3-2-14(28-21(27)24-11-19-23-6-8-30-19)9-17(15)31-20(16)25-18(26)4-1-13-5-7-29-12-13/h1,4-8,12,14H,2-3,9,11H2,(H,24,27)(H,25,26).

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate has a molecular weight of 470.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 66943854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).