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

C19H19N3O3S2 — CID 66944491

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate (PubChem CID 66944491) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 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,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
• PubChem CID: 66944491
• Molecular Formula: C19H19N3O3S2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.09
• IUPAC Name: [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC1CCc2c(sc(NC(=O)C=Cc3ccsc3)c2C#N)C1
• InChI: InChI=1S/C19H19N3O3S2/c1-22(2)19(24)25-13-4-5-14-15(10-20)18(27-16(14)9-13)21-17(23)6-3-12-7-8-26-11-12/h3,6-8,11,13H,4-5,9H2,1-2H3,(H,21,23)
• InChIKey: TZPONJGFFPJSLD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,N-dimethylcarbamate?

The IUPAC name of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate (CID 66944491) is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate.

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,N-dimethylcarbamate?

The canonical SMILES for [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCc2c(sc(NC(=O)C=Cc3ccsc3)c2C#N)C1.

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

The InChIKey is TZPONJGFFPJSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-22(2)19(24)25-13-4-5-14-15(10-20)18(27-16(14)9-13)21-17(23)6-3-12-7-8-26-11-12/h3,6-8,11,13H,4-5,9H2,1-2H3,(H,21,23).

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,N-dimethylcarbamate?

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate has a molecular weight of 401.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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,N-dimethylcarbamate is sourced from PubChem (CID 66944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).