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

C21H21N3O4S — CID 66944234

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate (PubChem CID 66944234) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 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-cyclopropylcarbamate.

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-cyclopropylcarbamate
• PubChem CID: 66944234
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NC1CC1)C2
• InChI: InChI=1S/C21H21N3O4S/c22-11-17-16-7-3-13(12-28-21(26)23-14-4-5-14)10-18(16)29-20(17)24-19(25)8-6-15-2-1-9-27-15/h1-2,6,8-9,13-14H,3-5,7,10,12H2,(H,23,26)(H,24,25)
• InChIKey: IPXOGEYZDJNWGS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 104.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.86
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-cyclopropylcarbamate?

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-cyclopropylcarbamate (CID 66944234) is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate.

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-cyclopropylcarbamate?

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-cyclopropylcarbamate is N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(COC(=O)NC1CC1)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-cyclopropylcarbamate?

The InChIKey is IPXOGEYZDJNWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c22-11-17-16-7-3-13(12-28-21(26)23-14-4-5-14)10-18(16)29-20(17)24-19(25)8-6-15-2-1-9-27-15/h1-2,6,8-9,13-14H,3-5,7,10,12H2,(H,23,26)(H,24,25).

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-cyclopropylcarbamate?

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate has a molecular weight of 411.48 g/mol, XLogP of 3.86, 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-cyclopropylcarbamate is sourced from PubChem (CID 66944234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).