4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

C15H12FNO2S2 — CID 118137965

IUPAC4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C15H12FNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-4-3-5-10(16)6-9/h3-6,8H,1-2H3,(H,18,19)
InChIKeyLYRISHMYQQCWNO-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.62
Rot. Bonds4

About 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid

4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 118137965) has the molecular formula C15H12FNO2S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID118137965
Molecular FormulaC15H12FNO2S2
Molecular Weight321.40 g/mol
Exact Mass321.03
IUPAC Name4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(F)c2)c1C#N
InChIInChI=1S/C15H12FNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-4-3-5-10(16)6-9/h3-6,8H,1-2H3,(H,18,19)
InChIKeyLYRISHMYQQCWNO-UHFFFAOYSA-N
XLogP4.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid
CID 2819808
3-(4-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1d)
CID 118138008
3-(4-(Trifluoromethyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1g)
CID 129012594
3-(3-Biphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1aa)
CID 71522037
3-(2-Naphthyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1y)
CID 118138035
3-(3-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1q)
CID 118138036
3-(4-Chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 2735791
3-(4-Chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylic acid
CID 2819702
5-Butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 2819833
3-(4-Chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 2819839
3-(4-Tert-butylphenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylic acid
CID 16046205
3-(4-Tert-butylphenyl)-4-cyano-5-ethylthiophene-2-carboxylic acid
CID 16046206

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 118137965) is 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2cccc(F)c2)c1C#N.
What is the InChIKey of 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is LYRISHMYQQCWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-4-3-5-10(16)6-9/h3-6,8H,1-2H3,(H,18,19).
What are the key properties of 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-fluorophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 118137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).