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

C24H27N3O4S2 — CID 87212843

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

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate (PubChem CID 87212843) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate
• PubChem CID: 87212843
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(COC(=O)NC1CCC(O)CC1)C2
• InChI: InChI=1S/C24H27N3O4S2/c25-12-20-19-7-1-16(13-31-24(30)26-17-3-5-18(28)6-4-17)11-21(19)33-23(20)27-22(29)8-2-15-9-10-32-14-15/h2,8-10,14,16-18,28H,1,3-7,11,13H2,(H,26,30)(H,27,29)/b8-2+
• InChIKey: FORPEAQDMSKKRQ-KRXBUXKQSA-N
• XLogP: 4.47
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate (CID 87212843) is [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate is N#Cc1c(NC(=O)/C=C/c2ccsc2)sc2c1CCC(COC(=O)NC1CCC(O)CC1)C2.

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

The InChIKey is FORPEAQDMSKKRQ-KRXBUXKQSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c25-12-20-19-7-1-16(13-31-24(30)26-17-3-5-18(28)6-4-17)11-21(19)33-23(20)27-22(29)8-2-15-9-10-32-14-15/h2,8-10,14,16-18,28H,1,3-7,11,13H2,(H,26,30)(H,27,29)/b8-2+.

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

[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate has a molecular weight of 485.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate is sourced from PubChem (CID 87212843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).