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

C30H35N3O3S — CID 136882415

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

(6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 136882415) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 136882415
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(C45CC6CC(CC(C6)C4)C5)cc([N+](=O)[O-])c3O)c2C#N)C1
• InChI: InChI=1S/C30H35N3O3S/c1-29(2,3)21-4-5-23-24(15-31)28(37-26(23)11-21)32-16-20-9-22(10-25(27(20)34)33(35)36)30-12-17-6-18(13-30)8-19(7-17)14-30/h9-10,16-19,21,34H,4-8,11-14H2,1-3H3/t17?,18?,19?,21-,30?/m0/s1
• InChIKey: FHZFDFZNORRISP-XGMLTQACSA-N
• XLogP: 7.60
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 136882415) is (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(C45CC6CC(CC(C6)C4)C5)cc([N+](=O)[O-])c3O)c2C#N)C1.

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

The InChIKey is FHZFDFZNORRISP-XGMLTQACSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-29(2,3)21-4-5-23-24(15-31)28(37-26(23)11-21)32-16-20-9-22(10-25(27(20)34)33(35)36)30-12-17-6-18(13-30)8-19(7-17)14-30/h9-10,16-19,21,34H,4-8,11-14H2,1-3H3/t17?,18?,19?,21-,30?/m0/s1.

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

(6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 517.70 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 136882415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).