(6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H29N3O2S3 — CID 126086820

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

(6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126086820) has the molecular formula C31H29N3O2S3 and a molecular weight of 571.79 g/mol. Its IUPAC name is (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126086820
• Molecular Formula: C31H29N3O2S3
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.14
• IUPAC Name: (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Sc4nc5ccccc5s4)o3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C31H29N3O2S3/c1-31(2,3)19-13-15-22-25(17-19)37-29(27(22)28(35)33-20-9-5-4-6-10-20)32-18-21-14-16-26(36-21)39-30-34-23-11-7-8-12-24(23)38-30/h4-12,14,16,18-19H,13,15,17H2,1-3H3,(H,33,35)/t19-/m1/s1
• InChIKey: IAEUETDSEPAADA-LJQANCHMSA-N
• XLogP: 9.26
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126086820) is (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Sc4nc5ccccc5s4)o3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is IAEUETDSEPAADA-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29N3O2S3/c1-31(2,3)19-13-15-22-25(17-19)37-29(27(22)28(35)33-20-9-5-4-6-10-20)32-18-21-14-16-26(36-21)39-30-34-23-11-7-8-12-24(23)38-30/h4-12,14,16,18-19H,13,15,17H2,1-3H3,(H,33,35)/t19-/m1/s1.

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

(6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 571.79 g/mol, XLogP of 9.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126086820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).