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

C33H32BrFN2O2S — CID 126089073

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

(6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089073) has the molecular formula C33H32BrFN2O2S and a molecular weight of 619.60 g/mol. Its IUPAC name is (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089073
• Molecular Formula: C33H32BrFN2O2S
• Molecular Weight: 619.60 g/mol
• Exact Mass: 618.14
• IUPAC Name: (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C33H32BrFN2O2S/c1-33(2,3)23-12-15-26-29(18-23)40-32(30(26)31(38)37-25-7-5-4-6-8-25)36-19-22-11-16-28(27(34)17-22)39-20-21-9-13-24(35)14-10-21/h4-11,13-14,16-17,19,23H,12,15,18,20H2,1-3H3,(H,37,38)/t23-/m0/s1
• InChIKey: QUNBZALSSIYSEP-QHCPKHFHSA-N
• XLogP: 9.38
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	9.38
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)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089073) is (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(F)cc4)c(Br)c3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is QUNBZALSSIYSEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32BrFN2O2S/c1-33(2,3)23-12-15-26-29(18-23)40-32(30(26)31(38)37-25-7-5-4-6-8-25)36-19-22-11-16-28(27(34)17-22)39-20-21-9-13-24(35)14-10-21/h4-11,13-14,16-17,19,23H,12,15,18,20H2,1-3H3,(H,37,38)/t23-/m0/s1.

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

(6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 619.60 g/mol, XLogP of 9.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).