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

C23H25N3O4S — CID 66943302

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate (PubChem CID 66943302) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate
• PubChem CID: 66943302
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate
• SMILES: CN(C(=O)OC1CCc2c(sc(NC(=O)C=Cc3ccco3)c2C#N)C1)C1CCCC1
• InChI: InChI=1S/C23H25N3O4S/c1-26(15-5-2-3-6-15)23(28)30-17-8-10-18-19(14-24)22(31-20(18)13-17)25-21(27)11-9-16-7-4-12-29-16/h4,7,9,11-12,15,17H,2-3,5-6,8,10,13H2,1H3,(H,25,27)
• InChIKey: AMTMFYXPHWRZJR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	4.73
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-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate?

The IUPAC name of [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate (CID 66943302) is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate.

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

The canonical SMILES for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate is CN(C(=O)OC1CCc2c(sc(NC(=O)C=Cc3ccco3)c2C#N)C1)C1CCCC1.

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

The InChIKey is AMTMFYXPHWRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-26(15-5-2-3-6-15)23(28)30-17-8-10-18-19(14-24)22(31-20(18)13-17)25-21(27)11-9-16-7-4-12-29-16/h4,7,9,11-12,15,17H,2-3,5-6,8,10,13H2,1H3,(H,25,27).

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate has a molecular weight of 439.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentyl-N-methylcarbamate is sourced from PubChem (CID 66943302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).