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

C33H33FN2O2S — CID 126089301

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

(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089301) has the molecular formula C33H33FN2O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089301
• Molecular Formula: C33H33FN2O2S
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.22
• IUPAC Name: (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4F)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C33H33FN2O2S/c1-33(2,3)24-15-18-27-29(19-24)39-32(30(27)31(37)36-25-10-5-4-6-11-25)35-20-22-13-16-26(17-14-22)38-21-23-9-7-8-12-28(23)34/h4-14,16-17,20,24H,15,18-19,21H2,1-3H3,(H,36,37)/t24-/m0/s1
• InChIKey: KDKSDZCMEOENFJ-DEOSSOPVSA-N
• XLogP: 8.62
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	8.62
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-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089301) is (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4F)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is KDKSDZCMEOENFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33FN2O2S/c1-33(2,3)24-15-18-27-29(19-24)39-32(30(27)31(37)36-25-10-5-4-6-11-25)35-20-22-13-16-26(17-14-22)38-21-23-9-7-8-12-28(23)34/h4-14,16-17,20,24H,15,18-19,21H2,1-3H3,(H,36,37)/t24-/m0/s1.

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

(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 540.70 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).