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

C22H23N3O4S — CID 66944300

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate (PubChem CID 66944300) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 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]methyl N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
• PubChem CID: 66944300
• Molecular Formula: C22H23N3O4S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.14
• IUPAC Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NC1CCC1)C2
• InChI: InChI=1S/C22H23N3O4S/c23-12-18-17-8-6-14(13-29-22(27)24-15-3-1-4-15)11-19(17)30-21(18)25-20(26)9-7-16-5-2-10-28-16/h2,5,7,9-10,14-15H,1,3-4,6,8,11,13H2,(H,24,27)(H,25,26)
• InChIKey: BTWZBDJDGHNVRV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 104.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
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]methyl N-cyclobutylcarbamate?

The IUPAC name of [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate (CID 66944300) is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate.

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]methyl N-cyclobutylcarbamate?

The canonical SMILES for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate is N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NC1CCC1)C2.

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

The InChIKey is BTWZBDJDGHNVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c23-12-18-17-8-6-14(13-29-22(27)24-15-3-1-4-15)11-19(17)30-21(18)25-20(26)9-7-16-5-2-10-28-16/h2,5,7,9-10,14-15H,1,3-4,6,8,11,13H2,(H,24,27)(H,25,26).

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]methyl N-cyclobutylcarbamate?

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate has a molecular weight of 425.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 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]methyl N-cyclobutylcarbamate is sourced from PubChem (CID 66944300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).