(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H31IN2O3S — CID 137085612

About (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085612) has the molecular formula C28H31IN2O3S and a molecular weight of 602.54 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137085612
• Molecular Formula: C28H31IN2O3S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.11
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc(I)c1O
• InChI: InChI=1S/C28H31IN2O3S/c1-5-34-22-14-17(13-21(29)25(22)32)16-30-27-24(26(33)31-19-9-7-6-8-10-19)20-12-11-18(28(2,3)4)15-23(20)35-27/h6-10,13-14,16,18,32H,5,11-12,15H2,1-4H3,(H,31,33)/t18-/m0/s1
• InChIKey: PDOXBLMSVSUTLA-SFHVURJKSA-N
• XLogP: 7.61
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085612) is (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc(I)c1O.

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

The InChIKey is PDOXBLMSVSUTLA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31IN2O3S/c1-5-34-22-14-17(13-21(29)25(22)32)16-30-27-24(26(33)31-19-9-7-6-8-10-19)20-12-11-18(28(2,3)4)15-23(20)35-27/h6-10,13-14,16,18,32H,5,11-12,15H2,1-4H3,(H,31,33)/t18-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 602.54 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).