6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H23N3O3S — CID 6105980

About 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 6105980) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 6105980
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)C1CCc2c(sc(/N=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1
• InChI: InChI=1S/C24H23N3O3S/c1-24(2,3)15-8-10-17-19(13-25)23(31-22(17)12-15)26-14-16-9-11-21(30-16)18-6-4-5-7-20(18)27(28)29/h4-7,9,11,14-15H,8,10,12H2,1-3H3/b26-14-
• InChIKey: WBMRVESQUZSWJJ-WGARJPEWSA-N
• XLogP: 6.69
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 6105980) is 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)C1CCc2c(sc(/N=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C#N)C1.

What is the InChIKey of 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is WBMRVESQUZSWJJ-WGARJPEWSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(2,3)15-8-10-17-19(13-25)23(31-22(17)12-15)26-14-16-9-11-21(30-16)18-6-4-5-7-20(18)27(28)29/h4-7,9,11,14-15H,8,10,12H2,1-3H3/b26-14-.

What are the key properties of 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 433.53 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 6105980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).