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

C23H27N3O4S — CID 87212396

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate (PubChem CID 87212396) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate
• PubChem CID: 87212396
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1
• InChI: InChI=1S/C23H27N3O4S/c1-15(2)12-26(3)23(28)30-14-17-4-6-18-19(11-24)22(31-20(18)10-17)25-21(27)7-5-16-8-9-29-13-16/h5,7-9,13,15,17H,4,6,10,12,14H2,1-3H3,(H,25,27)/b7-5+
• InChIKey: DUBPPINILODBPL-FNORWQNLSA-N
• XLogP: 4.69
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.69
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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate?

The IUPAC name of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate (CID 87212396) is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate is CC(C)CN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1.

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

The InChIKey is DUBPPINILODBPL-FNORWQNLSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-15(2)12-26(3)23(28)30-14-17-4-6-18-19(11-24)22(31-20(18)10-17)25-21(27)7-5-16-8-9-29-13-16/h5,7-9,13,15,17H,4,6,10,12,14H2,1-3H3,(H,25,27)/b7-5+.

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

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate has a molecular weight of 441.55 g/mol, XLogP of 4.69, 7 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-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 87212396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).