3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile

C21H26N2O2S — CID 54490139

IUPAC3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile
SMILESCn1cc(S)c(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C#N
InChIInChI=1S/C21H26N2O2S/c1-20(2,3)13-8-12(9-14(19(13)25)21(4,5)6)18(24)17-15(10-22)23(7)11-16(17)26/h8-9,11,25-26H,1-7H3
InChIKeyXVCTYWDBSJHXMI-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.72
Rot. Bonds2

About 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile

3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile (PubChem CID 54490139) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile
PubChem CID54490139
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile
SMILESCn1cc(S)c(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C#N
InChIInChI=1S/C21H26N2O2S/c1-20(2,3)13-8-12(9-14(19(13)25)21(4,5)6)18(24)17-15(10-22)23(7)11-16(17)26/h8-9,11,25-26H,1-7H3
InChIKeyXVCTYWDBSJHXMI-UHFFFAOYSA-N
XLogP4.72
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
CID 23046336
(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 23046279
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile (CID 54490139) is 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile is Cn1cc(S)c(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1C#N.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile?
The InChIKey is XVCTYWDBSJHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-20(2,3)13-8-12(9-14(19(13)25)21(4,5)6)18(24)17-15(10-22)23(7)11-16(17)26/h8-9,11,25-26H,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile?
3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile has a molecular weight of 370.52 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile is sourced from PubChem (CID 54490139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).