4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

C17H12FN3O3S — CID 134944188

IUPAC4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1ccc(-c2c(C(=O)O)sc(N3CCOCC3)c2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O3S/c18-13-7-10(8-19)1-2-11(13)14-12(9-20)16(25-15(14)17(22)23)21-3-5-24-6-4-21/h1-2,7H,3-6H2,(H,22,23)
InChIKeyMJASOJJKWYGPPR-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.83
Rot. Bonds3

About 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid

4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 134944188) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID134944188
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1ccc(-c2c(C(=O)O)sc(N3CCOCC3)c2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O3S/c18-13-7-10(8-19)1-2-11(13)14-12(9-20)16(25-15(14)17(22)23)21-3-5-24-6-4-21/h1-2,7H,3-6H2,(H,22,23)
InChIKeyMJASOJJKWYGPPR-UHFFFAOYSA-N
XLogP2.83
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(Morpholin-4-yl)-4-phenylthiophene-2-carboxylic acid
CID 3237808
3-(4-Chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 2819874
Methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
CID 2819871
3-(4-Tert-butylphenyl)-4-cyano-5-(dimethylamino)thiophene-2-carboxylic acid
CID 44416681
3-(4-Tert-butylphenyl)-4-cyano-5-(pyrrolidin-1-yl)thiophene-2-carboxylic acid
CID 44416682
Ethyl 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 134944187
4-Cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 134944189
4-Cyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 44155123
4-Cyano-5-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 44155445
4-Cyano-3-(2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 44155560
4-Cyano-3-(4-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 44155662
3-(2-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022823

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 134944188) is 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is N#Cc1ccc(-c2c(C(=O)O)sc(N3CCOCC3)c2C#N)c(F)c1.
What is the InChIKey of 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is MJASOJJKWYGPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-13-7-10(8-19)1-2-11(13)14-12(9-20)16(25-15(14)17(22)23)21-3-5-24-6-4-21/h1-2,7H,3-6H2,(H,22,23).
What are the key properties of 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid?
4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 134944188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).