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

C26H26ClN3O4S — CID 137027494

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137027494) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137027494
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3O)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H26ClN3O4S/c1-26(2,3)16-4-10-20-22(13-16)35-25(23(20)24(32)29-18-7-5-17(27)6-8-18)28-14-15-12-19(30(33)34)9-11-21(15)31/h5-9,11-12,14,16,31H,4,10,13H2,1-3H3,(H,29,32)/t16-/m0/s1
• InChIKey: XBHTWEZLLJXSAO-INIZCTEOSA-N
• XLogP: 7.17
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137027494) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3O)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is XBHTWEZLLJXSAO-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-26(2,3)16-4-10-20-22(13-16)35-25(23(20)24(32)29-18-7-5-17(27)6-8-18)28-14-15-12-19(30(33)34)9-11-21(15)31/h5-9,11-12,14,16,31H,4,10,13H2,1-3H3,(H,29,32)/t16-/m0/s1.

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 7.17, 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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137027494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).