N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H19ClF2N2O2S — CID 126174795

About N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126174795) has the molecular formula C23H19ClF2N2O2S and a molecular weight of 460.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126174795
• Molecular Formula: C23H19ClF2N2O2S
• Molecular Weight: 460.93 g/mol
• Exact Mass: 460.08
• IUPAC Name: N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)c1c(N=Cc2ccc(OC(F)F)cc2)sc2c1CCCC2
• InChI: InChI=1S/C23H19ClF2N2O2S/c24-15-7-9-16(10-8-15)28-21(29)20-18-3-1-2-4-19(18)31-22(20)27-13-14-5-11-17(12-6-14)30-23(25)26/h5-13,23H,1-4H2,(H,28,29)
• InChIKey: LWUJVXVXYIJZFC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126174795) is N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1c(N=Cc2ccc(OC(F)F)cc2)sc2c1CCCC2.

What is the InChIKey of N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LWUJVXVXYIJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O2S/c24-15-7-9-16(10-8-15)28-21(29)20-18-3-1-2-4-19(18)31-22(20)27-13-14-5-11-17(12-6-14)30-23(25)26/h5-13,23H,1-4H2,(H,28,29).

What are the key properties of N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 460.93 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126174795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).