3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile

C21H12ClF2N3O2S — CID 46834076

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)cc2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H12ClF2N3O2S/c22-16-6-12(1-2-17(16)24)15-7-18(21(29)27-9-19(28)26-10-27)30-20(15)13-3-11(8-25)4-14(23)5-13/h1-7H,9-10H2,(H,26,28)
InChIKeyGXUBDMLQLAEXNY-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.41
Rot. Bonds3

About 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile

3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile (PubChem CID 46834076) has the molecular formula C21H12ClF2N3O2S and a molecular weight of 443.86 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile
PubChem CID46834076
Molecular FormulaC21H12ClF2N3O2S
Molecular Weight443.86 g/mol
Exact Mass443.03
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)cc2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H12ClF2N3O2S/c22-16-6-12(1-2-17(16)24)15-7-18(21(29)27-9-19(28)26-10-27)30-20(15)13-3-11(8-25)4-14(23)5-13/h1-7H,9-10H2,(H,26,28)
InChIKeyGXUBDMLQLAEXNY-UHFFFAOYSA-N
XLogP4.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(3-chloro-5-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)furan-2-yl]-2-fluorobenzonitrile
CID 58064793
1-[4-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]imidazolidin-4-one
CID 46833795
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
1-[4-(3-chloro-5-fluorophenyl)-5-(3-chlorophenyl)-1,3-thiazole-2-carbonyl]imidazolidin-4-one
CID 50942916
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
1-(3-chloro-4-fluorophenyl)-3,5-difluorobenzene
CID 142366576
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
1-[5-(3-chloro-5-fluorophenyl)-1-pyridin-2-ylpyrazole-3-carbonyl]imidazolidin-4-one
CID 71576484
4-[4-(5-chloro-2-fluorophenyl)-5-(3-chlorophenyl)furan-2-carbonyl]piperazin-2-one
CID 46832879

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile (CID 46834076) is 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2sc(C(=O)N3CNC(=O)C3)cc2-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile?
The InChIKey is GXUBDMLQLAEXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O2S/c22-16-6-12(1-2-17(16)24)15-7-18(21(29)27-9-19(28)26-10-27)30-20(15)13-3-11(8-25)4-14(23)5-13/h1-7H,9-10H2,(H,26,28).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile?
3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile has a molecular weight of 443.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-5-(4-oxoimidazolidine-1-carbonyl)thiophen-2-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 46834076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).