(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H25ClIN3O4S — CID 137085601

About (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137085601) has the molecular formula C26H25ClIN3O4S and a molecular weight of 637.93 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137085601
• Molecular Formula: C26H25ClIN3O4S
• Molecular Weight: 637.93 g/mol
• Exact Mass: 637.03
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(I)c(O)c([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H25ClIN3O4S/c1-26(2,3)15-4-9-18-21(12-15)36-25(22(18)24(33)30-17-7-5-16(27)6-8-17)29-13-14-10-19(28)23(32)20(11-14)31(34)35/h5-8,10-11,13,15,32H,4,9,12H2,1-3H3,(H,30,33)/t15-/m0/s1
• InChIKey: ZLCZICNEDGRGNA-HNNXBMFYSA-N
• XLogP: 7.77
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.93
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137085601) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(I)c(O)c([N+](=O)[O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is ZLCZICNEDGRGNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25ClIN3O4S/c1-26(2,3)15-4-9-18-21(12-15)36-25(22(18)24(33)30-17-7-5-16(27)6-8-17)29-13-14-10-19(28)23(32)20(11-14)31(34)35/h5-8,10-11,13,15,32H,4,9,12H2,1-3H3,(H,30,33)/t15-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 637.93 g/mol, XLogP of 7.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137085601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).