[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate

C24H27N3O4S — CID 87212342

About [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate (PubChem CID 87212342) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
• PubChem CID: 87212342
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
• SMILES: CN(C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C#N)C1)C1CCCC1
• InChI: InChI=1S/C24H27N3O4S/c1-27(17-5-2-3-6-17)24(29)31-15-16-8-10-19-20(14-25)23(32-21(19)13-16)26-22(28)11-9-18-7-4-12-30-18/h4,7,9,11-12,16-17H,2-3,5-6,8,10,13,15H2,1H3,(H,26,28)/b11-9+
• InChIKey: MDLDQWLRUXTYAG-PKNBQFBNSA-N
• XLogP: 4.98
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.98
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-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate (CID 87212342) is [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate is CN(C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C#N)C1)C1CCCC1.

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

The InChIKey is MDLDQWLRUXTYAG-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-27(17-5-2-3-6-17)24(29)31-15-16-8-10-19-20(14-25)23(32-21(19)13-16)26-22(28)11-9-18-7-4-12-30-18/h4,7,9,11-12,16-17H,2-3,5-6,8,10,13,15H2,1H3,(H,26,28)/b11-9+.

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

[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate has a molecular weight of 453.56 g/mol, XLogP of 4.98, 6 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-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate is sourced from PubChem (CID 87212342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).