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

C24H28N4O5S3 — CID 87212650

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

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 87212650) has the molecular formula C24H28N4O5S3 and a molecular weight of 548.71 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 4-(methanesulfonamido)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 4-(methanesulfonamido)piperidine-1-carboxylate
• PubChem CID: 87212650
• Molecular Formula: C24H28N4O5S3
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.12
• IUPAC Name: [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)piperidine-1-carboxylate
• SMILES: CS(=O)(=O)NC1CCN(C(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccs4)c3C#N)C2)CC1
• InChI: InChI=1S/C24H28N4O5S3/c1-36(31,32)27-17-8-10-28(11-9-17)24(30)33-15-16-4-6-19-20(14-25)23(35-21(19)13-16)26-22(29)7-5-18-3-2-12-34-18/h2-3,5,7,12,16-17,27H,4,6,8-11,13,15H2,1H3,(H,26,29)/b7-5+
• InChIKey: FCOQUOVQIDSGRQ-FNORWQNLSA-N
• XLogP: 3.59
• TPSA: 128.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.59
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-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)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 4-(methanesulfonamido)piperidine-1-carboxylate (CID 87212650) is [3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)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 4-(methanesulfonamido)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 4-(methanesulfonamido)piperidine-1-carboxylate is CS(=O)(=O)NC1CCN(C(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccs4)c3C#N)C2)CC1.

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 4-(methanesulfonamido)piperidine-1-carboxylate?

The InChIKey is FCOQUOVQIDSGRQ-FNORWQNLSA-N. The full InChI is InChI=1S/C24H28N4O5S3/c1-36(31,32)27-17-8-10-28(11-9-17)24(30)33-15-16-4-6-19-20(14-25)23(35-21(19)13-16)26-22(29)7-5-18-3-2-12-34-18/h2-3,5,7,12,16-17,27H,4,6,8-11,13,15H2,1H3,(H,26,29)/b7-5+.

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 4-(methanesulfonamido)piperidine-1-carboxylate?

[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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 4-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 87212650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).