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

C34H34ClN3O2S — CID 126087690

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

(6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087690) has the molecular formula C34H34ClN3O2S and a molecular weight of 584.19 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126087690
• Molecular Formula: C34H34ClN3O2S
• Molecular Weight: 584.19 g/mol
• Exact Mass: 583.21
• IUPAC Name: (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C34H34ClN3O2S/c1-34(2,3)24-12-15-28-30(17-24)41-33(31(28)32(39)36-19-26-7-6-16-40-26)37-18-23-21-38(29-9-5-4-8-27(23)29)20-22-10-13-25(35)14-11-22/h4-11,13-14,16,18,21,24H,12,15,17,19-20H2,1-3H3,(H,36,39)/t24-/m1/s1
• InChIKey: HCNFXRDUTUMUKE-XMMPIXPASA-N
• XLogP: 8.83
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	8.83
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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087690) is (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2C(=O)NCc2ccco2)C1.

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

The InChIKey is HCNFXRDUTUMUKE-XMMPIXPASA-N. The full InChI is InChI=1S/C34H34ClN3O2S/c1-34(2,3)24-12-15-28-30(17-24)41-33(31(28)32(39)36-19-26-7-6-16-40-26)37-18-23-21-38(29-9-5-4-8-27(23)29)20-22-10-13-25(35)14-11-22/h4-11,13-14,16,18,21,24H,12,15,17,19-20H2,1-3H3,(H,36,39)/t24-/m1/s1.

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

(6R)-6-tert-butyl-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 584.19 g/mol, XLogP of 8.83, 7 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-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).