2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide

C27H29NO4S — CID 123289452

About 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide

2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide (PubChem CID 123289452) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide.

Molecular Properties

• Compound Name: 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
• PubChem CID: 123289452
• Molecular Formula: C27H29NO4S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.18
• IUPAC Name: 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
• SMILES: C/C(=N\CC(=O)c1ccc(C)c(C)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O=C=O
• InChI: InChI=1S/C26H29NO2S.CO2/c1-16-7-8-20(13-17(16)2)23(28)14-27-18(3)22-15-30-25(24(22)29)19-9-11-21(12-10-19)26(4,5)6;2-1-3/h7-13,15,29H,14H2,1-6H3;/b27-18+
• InChIKey: NURLFKAEWHDSKM-ZEJCXCISSA-N
• XLogP: 6.14
• TPSA: 83.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide?

The IUPAC name of 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide (CID 123289452) is 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide.

What is the SMILES notation for 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide?

The canonical SMILES for 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide is C/C(=N\CC(=O)c1ccc(C)c(C)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O=C=O.

What is the InChIKey of 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide?

The InChIKey is NURLFKAEWHDSKM-ZEJCXCISSA-N. The full InChI is InChI=1S/C26H29NO2S.CO2/c1-16-7-8-20(13-17(16)2)23(28)14-27-18(3)22-15-30-25(24(22)29)19-9-11-21(12-10-19)26(4,5)6;2-1-3/h7-13,15,29H,14H2,1-6H3;/b27-18+;.

What are the key properties of 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide?

2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide has a molecular weight of 463.60 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide is sourced from PubChem (CID 123289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).