2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile

C23H17FN2O3S — CID 174166292

IUPAC2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
SMILESCC1(O)CN(C(=O)c2ccc(-c3sc(C=O)cc3-c3ccc(C#N)c(F)c3)cc2)C1
InChIInChI=1S/C23H17FN2O3S/c1-23(29)12-26(13-23)22(28)15-4-2-14(3-5-15)21-19(9-18(11-27)30-21)16-6-7-17(10-25)20(24)8-16/h2-9,11,29H,12-13H2,1H3
InChIKeyVJRNUYZEWRUBDL-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.11
Rot. Bonds4

About 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile

2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile (PubChem CID 174166292) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
PubChem CID174166292
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
SMILESCC1(O)CN(C(=O)c2ccc(-c3sc(C=O)cc3-c3ccc(C#N)c(F)c3)cc2)C1
InChIInChI=1S/C23H17FN2O3S/c1-23(29)12-26(13-23)22(28)15-4-2-14(3-5-15)21-19(9-18(11-27)30-21)16-6-7-17(10-25)20(24)8-16/h2-9,11,29H,12-13H2,1H3
InChIKeyVJRNUYZEWRUBDL-UHFFFAOYSA-N
XLogP4.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166163
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 171735144
4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
CID 174169002
3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid
CID 121271136
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165971
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile (CID 174166292) is 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile is CC1(O)CN(C(=O)c2ccc(-c3sc(C=O)cc3-c3ccc(C#N)c(F)c3)cc2)C1.
What is the InChIKey of 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile?
The InChIKey is VJRNUYZEWRUBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c1-23(29)12-26(13-23)22(28)15-4-2-14(3-5-15)21-19(9-18(11-27)30-21)16-6-7-17(10-25)20(24)8-16/h2-9,11,29H,12-13H2,1H3.
What are the key properties of 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile?
2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile has a molecular weight of 420.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 174166292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).