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

C33H31BrClFN2O2S — CID 126088076

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

(6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126088076) has the molecular formula C33H31BrClFN2O2S and a molecular weight of 654.05 g/mol. Its IUPAC name is (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126088076
• Molecular Formula: C33H31BrClFN2O2S
• Molecular Weight: 654.05 g/mol
• Exact Mass: 652.10
• IUPAC Name: (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4F)c(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H31BrClFN2O2S/c1-33(2,3)22-9-14-25-29(17-22)41-32(30(25)31(39)38-24-12-10-23(35)11-13-24)37-18-20-8-15-28(26(34)16-20)40-19-21-6-4-5-7-27(21)36/h4-8,10-13,15-16,18,22H,9,14,17,19H2,1-3H3,(H,38,39)/t22-/m1/s1
• InChIKey: QIPURUNIYHGIEX-JOCHJYFZSA-N
• XLogP: 10.04
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.05
LogP ≤ 5	10.04
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 (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126088076) is (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4ccccc4F)c(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is QIPURUNIYHGIEX-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H31BrClFN2O2S/c1-33(2,3)22-9-14-25-29(17-22)41-32(30(25)31(39)38-24-12-10-23(35)11-13-24)37-18-20-8-15-28(26(34)16-20)40-19-21-6-4-5-7-27(21)36/h4-8,10-13,15-16,18,22H,9,14,17,19H2,1-3H3,(H,38,39)/t22-/m1/s1.

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

(6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 654.05 g/mol, XLogP of 10.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126088076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).