2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

C26H18N4O2S — CID 4710349

About 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (PubChem CID 4710349) has the molecular formula C26H18N4O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
• PubChem CID: 4710349
• Molecular Formula: C26H18N4O2S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
• SMILES: N#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C26H18N4O2S/c27-14-18(25(31)29-26-21(15-28)19-8-4-5-9-23(19)33-26)12-16-10-11-22-20(13-16)24(32-30-22)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9H2,(H,29,31)
• InChIKey: OEAWBCFMDFQVHP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide (CID 4710349) is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is N#CC(=Cc1ccc2noc(-c3ccccc3)c2c1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

The InChIKey is OEAWBCFMDFQVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2S/c27-14-18(25(31)29-26-21(15-28)19-8-4-5-9-23(19)33-26)12-16-10-11-22-20(13-16)24(32-30-22)17-6-2-1-3-7-17/h1-3,6-7,10-13H,4-5,8-9H2,(H,29,31).

What are the key properties of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide?

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 4710349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).