(6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H33BrN2O2S — CID 126089589

About (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089589) has the molecular formula C29H33BrN2O2S and a molecular weight of 553.57 g/mol. Its IUPAC name is (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126089589
• Molecular Formula: C29H33BrN2O2S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 552.14
• IUPAC Name: (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)Oc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C29H33BrN2O2S/c1-18(2)34-24-14-12-21(30)15-19(24)17-31-28-26(27(33)32-22-9-7-6-8-10-22)23-13-11-20(29(3,4)5)16-25(23)35-28/h6-10,12,14-15,17-18,20H,11,13,16H2,1-5H3,(H,32,33)/t20-/m0/s1
• InChIKey: SDMSZUVPGJMWFM-FQEVSTJZSA-N
• XLogP: 8.45
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	8.45
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 (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089589) is (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(Br)cc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2.

What is the InChIKey of (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SDMSZUVPGJMWFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33BrN2O2S/c1-18(2)34-24-14-12-21(30)15-19(24)17-31-28-26(27(33)32-22-9-7-6-8-10-22)23-13-11-20(29(3,4)5)16-25(23)35-28/h6-10,12,14-15,17-18,20H,11,13,16H2,1-5H3,(H,32,33)/t20-/m0/s1.

What are the key properties of (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).