2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide

C25H25NO4S — CID 123975290

IUPAC2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide
SMILESCc1ccc(C(=O)C/N=C/c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1.O=C=O
InChIInChI=1S/C24H25NO2S.CO2/c1-16-5-7-17(8-6-16)21(26)14-25-13-19-15-28-23(22(19)27)18-9-11-20(12-10-18)24(2,3)4;2-1-3/h5-13,15,27H,14H2,1-4H3;/b25-13+;
InChIKeyYUIKTPLJGCZQBE-FEIRLWDVSA-N
MW435.55 g/mol
LogP5.44
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide

2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide (PubChem CID 123975290) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide
PubChem CID123975290
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide
SMILESCc1ccc(C(=O)C/N=C/c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1.O=C=O
InChIInChI=1S/C24H25NO2S.CO2/c1-16-5-7-17(8-6-16)21(26)14-25-13-19-15-28-23(22(19)27)18-9-11-20(12-10-18)24(2,3)4;2-1-3/h5-13,15,27H,14H2,1-4H3;/b25-13+;
InChIKeyYUIKTPLJGCZQBE-FEIRLWDVSA-N
XLogP5.44
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
CID 123289452
1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
CID 123764362
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
1-(4-methylphenyl)-2-(pyridin-3-ylmethylideneamino)ethanone
CID 160987415
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
CID 59693166
4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide
CID 159298206
4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]-2-fluorobenzoic acid
CID 59693208

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide (CID 123975290) is 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide is Cc1ccc(C(=O)C/N=C/c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1.O=C=O.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide?
The InChIKey is YUIKTPLJGCZQBE-FEIRLWDVSA-N. The full InChI is InChI=1S/C24H25NO2S.CO2/c1-16-5-7-17(8-6-16)21(26)14-25-13-19-15-28-23(22(19)27)18-9-11-20(12-10-18)24(2,3)4;2-1-3/h5-13,15,27H,14H2,1-4H3;/b25-13+;.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide?
2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide has a molecular weight of 435.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]methylideneamino]-1-(4-methylphenyl)ethanone;carbon dioxide is sourced from PubChem (CID 123975290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).