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

C20H18FN3O4S — CID 66942323

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

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate (PubChem CID 66942323) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 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] 3-fluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
• PubChem CID: 66942323
• Molecular Formula: C20H18FN3O4S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.10
• IUPAC Name: [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(OC(=O)N1CC(F)C1)C2
• InChI: InChI=1S/C20H18FN3O4S/c21-12-10-24(11-12)20(26)28-14-3-5-15-16(9-22)19(29-17(15)8-14)23-18(25)6-4-13-2-1-7-27-13/h1-2,4,6-7,12,14H,3,5,8,10-11H2,(H,23,25)
• InChIKey: GUTMOGSTPHDRGX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.51
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] 3-fluoroazetidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate (CID 66942323) is [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate.

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] 3-fluoroazetidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate is N#Cc1c(NC(=O)C=Cc2ccco2)sc2c1CCC(OC(=O)N1CC(F)C1)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] 3-fluoroazetidine-1-carboxylate?

The InChIKey is GUTMOGSTPHDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c21-12-10-24(11-12)20(26)28-14-3-5-15-16(9-22)19(29-17(15)8-14)23-18(25)6-4-13-2-1-7-27-13/h1-2,4,6-7,12,14H,3,5,8,10-11H2,(H,23,25).

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] 3-fluoroazetidine-1-carboxylate?

[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.51, 4 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] 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 66942323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).