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

C25H27BrN2O2S — CID 126089178

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

(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089178) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089178
• Molecular Formula: C25H27BrN2O2S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 498.10
• IUPAC Name: (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Br)cc3)c2C(=O)NCc2ccco2)C1
• InChI: InChI=1S/C25H27BrN2O2S/c1-25(2,3)17-8-11-20-21(13-17)31-24(28-14-16-6-9-18(26)10-7-16)22(20)23(29)27-15-19-5-4-12-30-19/h4-7,9-10,12,14,17H,8,11,13,15H2,1-3H3,(H,27,29)/t17-/m1/s1
• InChIKey: TWMFHOMHXBYIEQ-QGZVFWFLSA-N
• XLogP: 6.94
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	6.94
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-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089178) is (6R)-2-[(4-bromophenyl)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-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

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

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

The InChIKey is TWMFHOMHXBYIEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27BrN2O2S/c1-25(2,3)17-8-11-20-21(13-17)31-24(28-14-16-6-9-18(26)10-7-16)22(20)23(29)27-15-19-5-4-12-30-19/h4-7,9-10,12,14,17H,8,11,13,15H2,1-3H3,(H,27,29)/t17-/m1/s1.

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

(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).