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

C37H37BrN2O4S — CID 126087545

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

(6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087545) has the molecular formula C37H37BrN2O4S and a molecular weight of 685.68 g/mol. Its IUPAC name is (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126087545
• Molecular Formula: C37H37BrN2O4S
• Molecular Weight: 685.68 g/mol
• Exact Mass: 684.17
• IUPAC Name: (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C37H37BrN2O4S/c1-37(2,3)26-14-15-29-32(19-26)45-36(33(29)35(41)39-21-27-12-8-16-43-27)40-20-23-17-30(38)34(31(18-23)42-4)44-22-25-11-7-10-24-9-5-6-13-28(24)25/h5-13,16-18,20,26H,14-15,19,21-22H2,1-4H3,(H,39,41)/t26-/m1/s1
• InChIKey: JXRBXKHRDAZIDR-AREMUKBSSA-N
• XLogP: 9.68
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	9.68
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 (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087545) is (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is JXRBXKHRDAZIDR-AREMUKBSSA-N. The full InChI is InChI=1S/C37H37BrN2O4S/c1-37(2,3)26-14-15-29-32(19-26)45-36(33(29)35(41)39-21-27-12-8-16-43-27)40-20-23-17-30(38)34(31(18-23)42-4)44-22-25-11-7-10-24-9-5-6-13-28(24)25/h5-13,16-18,20,26H,14-15,19,21-22H2,1-4H3,(H,39,41)/t26-/m1/s1.

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

(6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 685.68 g/mol, XLogP of 9.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).