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

C27H27ClF2N2O2S — CID 126160320

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126160320) has the molecular formula C27H27ClF2N2O2S and a molecular weight of 517.04 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126160320
• Molecular Formula: C27H27ClF2N2O2S
• Molecular Weight: 517.04 g/mol
• Exact Mass: 516.14
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OC(F)F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H27ClF2N2O2S/c1-27(2,3)17-6-13-21-22(14-17)35-25(23(21)24(33)32-19-9-7-18(28)8-10-19)31-15-16-4-11-20(12-5-16)34-26(29)30/h4-5,7-12,15,17,26H,6,13-14H2,1-3H3,(H,32,33)/t17-/m0/s1
• InChIKey: FPQMBUZNXUHMFL-KRWDZBQOSA-N
• XLogP: 8.16
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.04
LogP ≤ 5	8.16
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 (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126160320) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OC(F)F)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is FPQMBUZNXUHMFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27ClF2N2O2S/c1-27(2,3)17-6-13-21-22(14-17)35-25(23(21)24(33)32-19-9-7-18(28)8-10-19)31-15-16-4-11-20(12-5-16)34-26(29)30/h4-5,7-12,15,17,26H,6,13-14H2,1-3H3,(H,32,33)/t17-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 517.04 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126160320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).