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

C20H19N3O5S — CID 66943888

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

[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate (PubChem CID 66943888) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 66943888
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccoc2)sc2c1CCC(OC(=O)N1CC(O)C1)C2
• InChI: InChI=1S/C20H19N3O5S/c21-8-16-15-3-2-14(28-20(26)23-9-13(24)10-23)7-17(15)29-19(16)22-18(25)4-1-12-5-6-27-11-12/h1,4-6,11,13-14,24H,2-3,7,9-10H2,(H,22,25)
• InChIKey: NPZOFMUMEFDYKF-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 115.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate (CID 66943888) is [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate.

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

The canonical SMILES for [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate is N#Cc1c(NC(=O)C=Cc2ccoc2)sc2c1CCC(OC(=O)N1CC(O)C1)C2.

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

The InChIKey is NPZOFMUMEFDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-8-16-15-3-2-14(28-20(26)23-9-13(24)10-23)7-17(15)29-19(16)22-18(25)4-1-12-5-6-27-11-12/h1,4-6,11,13-14,24H,2-3,7,9-10H2,(H,22,25).

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

[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 66943888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).