[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate

C20H21N3O3S2 — CID 87212750

About [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate (PubChem CID 87212750) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
• PubChem CID: 87212750
• Molecular Formula: C20H21N3O3S2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.10
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
• SMILES: CCN(C)C(=O)OC1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C#N)C1
• InChI: InChI=1S/C20H21N3O3S2/c1-3-23(2)20(25)26-13-6-8-15-16(12-21)19(28-17(15)11-13)22-18(24)9-7-14-5-4-10-27-14/h4-5,7,9-10,13H,3,6,8,11H2,1-2H3,(H,22,24)/b9-7+
• InChIKey: SINPLAJSDRSBCR-VQHVLOKHSA-N
• XLogP: 4.28
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	4.28
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-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate (CID 87212750) is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate.

What is the SMILES notation for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate?

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)OC1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C#N)C1.

What is the InChIKey of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate?

The InChIKey is SINPLAJSDRSBCR-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-3-23(2)20(25)26-13-6-8-15-16(12-21)19(28-17(15)11-13)22-18(24)9-7-14-5-4-10-27-14/h4-5,7,9-10,13H,3,6,8,11H2,1-2H3,(H,22,24)/b9-7+.

What are the key properties of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate?

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate has a molecular weight of 415.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 87212750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).