[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate

C23H25N3O3S2 — CID 87212856

About [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate (PubChem CID 87212856) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 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]methyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
• PubChem CID: 87212856
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)/C=C/c2cccs2)sc2c1CCC(COC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C23H25N3O3S2/c24-14-19-18-8-6-16(15-29-23(28)26-10-2-1-3-11-26)13-20(18)31-22(19)25-21(27)9-7-17-5-4-12-30-17/h4-5,7,9,12,16H,1-3,6,8,10-11,13,15H2,(H,25,27)/b9-7+
• InChIKey: UXLXMNQFADBXPE-VQHVLOKHSA-N
• XLogP: 5.06
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.06
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]methyl piperidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate (CID 87212856) is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate.

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]methyl piperidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccs2)sc2c1CCC(COC(=O)N1CCCCC1)C2.

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]methyl piperidine-1-carboxylate?

The InChIKey is UXLXMNQFADBXPE-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c24-14-19-18-8-6-16(15-29-23(28)26-10-2-1-3-11-26)13-20(18)31-22(19)25-21(27)9-7-17-5-4-12-30-17/h4-5,7,9,12,16H,1-3,6,8,10-11,13,15H2,(H,25,27)/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]methyl piperidine-1-carboxylate?

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate has a molecular weight of 455.61 g/mol, XLogP of 5.06, 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]methyl piperidine-1-carboxylate is sourced from PubChem (CID 87212856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).