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

C15H12ClNO2S2 — CID 2819808

IUPAC3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H12ClNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3,(H,18,19)
InChIKeyLZPDVGLUWXGLPV-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.14
Rot. Bonds4

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

3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 2819808) has the molecular formula C15H12ClNO2S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID2819808
Molecular FormulaC15H12ClNO2S2
Molecular Weight337.85 g/mol
Exact Mass337.00
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C15H12ClNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3,(H,18,19)
InChIKeyLZPDVGLUWXGLPV-UHFFFAOYSA-N
XLogP5.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1e)
CID 118137965
3-(4-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1d)
CID 118138008
5-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 613486
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-(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-(ethylthio)thiophene-2-carboxylic acid
CID 44416383
4-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 2735808

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 2819808) is 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is LZPDVGLUWXGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S2/c1-8(2)20-15-11(7-17)12(13(21-15)14(18)19)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 337.85 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 2819808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).