(6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H30BrClN2O2S — CID 126085071

About (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085071) has the molecular formula C29H30BrClN2O2S and a molecular weight of 586.00 g/mol. Its IUPAC name is (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085071
• Molecular Formula: C29H30BrClN2O2S
• Molecular Weight: 586.00 g/mol
• Exact Mass: 584.09
• IUPAC Name: (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCOc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C29H30BrClN2O2S/c1-5-14-35-24-13-7-20(30)15-18(24)17-32-28-26(27(34)33-22-10-8-21(31)9-11-22)23-12-6-19(29(2,3)4)16-25(23)36-28/h5,7-11,13,15,17,19H,1,6,12,14,16H2,2-4H3,(H,33,34)/t19-/m1/s1
• InChIKey: HYLCCOCYAPSLJS-LJQANCHMSA-N
• XLogP: 8.88
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.00
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085071) is (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCOc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2.

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

The InChIKey is HYLCCOCYAPSLJS-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30BrClN2O2S/c1-5-14-35-24-13-7-20(30)15-18(24)17-32-28-26(27(34)33-22-10-8-21(31)9-11-22)23-12-6-19(29(2,3)4)16-25(23)36-28/h5,7-11,13,15,17,19H,1,6,12,14,16H2,2-4H3,(H,33,34)/t19-/m1/s1.

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

(6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 586.00 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).