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

C16H12N2O2S2 — CID 90667641

IUPAC4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N
InChIInChI=1S/C16H12N2O2S2/c1-9(2)21-16-12(8-18)13(14(22-16)15(19)20)11-5-3-4-10(6-11)7-17/h3-6,9H,1-2H3,(H,19,20)
InChIKeyYCOIEWVJGZZCHE-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.36
Rot. Bonds4

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

4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 90667641) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID90667641
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC Name4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N
InChIInChI=1S/C16H12N2O2S2/c1-9(2)21-16-12(8-18)13(14(22-16)15(19)20)11-5-3-4-10(6-11)7-17/h3-6,9H,1-2H3,(H,19,20)
InChIKeyYCOIEWVJGZZCHE-UHFFFAOYSA-N
XLogP4.36
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid
CID 2819808
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
3-(4-(Trifluoromethyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1g)
CID 129012594
3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 90667641) is 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is CC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N.
What is the InChIKey of 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is YCOIEWVJGZZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c1-9(2)21-16-12(8-18)13(14(22-16)15(19)20)11-5-3-4-10(6-11)7-17/h3-6,9H,1-2H3,(H,19,20).
What are the key properties of 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-cyanophenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 90667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).