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

C33H32BrN3O3S — CID 126096686

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

(6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126096686) has the molecular formula C33H32BrN3O3S and a molecular weight of 630.61 g/mol. Its IUPAC name is (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126096686
• Molecular Formula: C33H32BrN3O3S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.13
• IUPAC Name: (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C33H32BrN3O3S/c1-33(2,3)24-11-12-26-29(16-24)41-32(30(26)31(38)36-19-25-5-4-14-39-25)37-18-23-10-13-28(27(34)15-23)40-20-22-8-6-21(17-35)7-9-22/h4-10,13-15,18,24H,11-12,16,19-20H2,1-3H3,(H,36,38)/t24-/m0/s1
• InChIKey: OYSWWEXTNJVPTG-DEOSSOPVSA-N
• XLogP: 8.39
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126096686) is (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(OCc4ccc(C#N)cc4)c(Br)c3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is OYSWWEXTNJVPTG-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32BrN3O3S/c1-33(2,3)24-11-12-26-29(16-24)41-32(30(26)31(38)36-19-25-5-4-14-39-25)37-18-23-10-13-28(27(34)15-23)40-20-22-8-6-21(17-35)7-9-22/h4-10,13-15,18,24H,11-12,16,19-20H2,1-3H3,(H,36,38)/t24-/m0/s1.

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

(6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 630.61 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126096686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).