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

C22H20N4O3S3 — CID 66942411

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

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 66942411) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
• PubChem CID: 66942411
• Molecular Formula: C22H20N4O3S3
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.07
• IUPAC Name: [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
• SMILES: Cc1csc(CNC(=O)OC2CCc3c(sc(NC(=O)C=Cc4cccs4)c3C#N)C2)n1
• InChI: InChI=1S/C22H20N4O3S3/c1-13-12-31-20(25-13)11-24-22(28)29-14-4-6-16-17(10-23)21(32-18(16)9-14)26-19(27)7-5-15-3-2-8-30-15/h2-3,5,7-8,12,14H,4,6,9,11H2,1H3,(H,24,28)(H,26,27)
• InChIKey: SGSRAONRCBSXJJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	4.88
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-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate (CID 66942411) is [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]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] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate is Cc1csc(CNC(=O)OC2CCc3c(sc(NC(=O)C=Cc4cccs4)c3C#N)C2)n1.

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

The InChIKey is SGSRAONRCBSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-13-12-31-20(25-13)11-24-22(28)29-14-4-6-16-17(10-23)21(32-18(16)9-14)26-19(27)7-5-15-3-2-8-30-15/h2-3,5,7-8,12,14H,4,6,9,11H2,1H3,(H,24,28)(H,26,27).

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

[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 484.63 g/mol, XLogP of 4.88, 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-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 66942411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).