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

C32H33ClN2O3S — CID 126088642

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

(6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126088642) has the molecular formula C32H33ClN2O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126088642
• Molecular Formula: C32H33ClN2O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.19
• IUPAC Name: (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(Cl)c4)cc3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C32H33ClN2O3S/c1-32(2,3)23-11-14-27-28(17-23)39-31(29(27)30(36)34-19-26-8-5-15-37-26)35-18-21-9-12-25(13-10-21)38-20-22-6-4-7-24(33)16-22/h4-10,12-13,15-16,18,23H,11,14,17,19-20H2,1-3H3,(H,34,36)/t23-/m1/s1
• InChIKey: RYHWCECJDLLLEP-HSZRJFAPSA-N
• XLogP: 8.41
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126088642) is (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(OCc4cccc(Cl)c4)cc3)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is RYHWCECJDLLLEP-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33ClN2O3S/c1-32(2,3)23-11-14-27-28(17-23)39-31(29(27)30(36)34-19-26-8-5-15-37-26)35-18-21-9-12-25(13-10-21)38-20-22-6-4-7-24(33)16-22/h4-10,12-13,15-16,18,23H,11,14,17,19-20H2,1-3H3,(H,34,36)/t23-/m1/s1.

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

(6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 561.15 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126088642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).