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

C16H15NO3S2 — CID 90667616

IUPAC4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-5-4-6-11(7-10)20-3/h4-7,9H,1-3H3,(H,18,19)
InChIKeyKOCJNQVOESCPKY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.49
Rot. Bonds5

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

4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 90667616) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID90667616
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-5-4-6-11(7-10)20-3/h4-7,9H,1-3H3,(H,18,19)
InChIKeyKOCJNQVOESCPKY-UHFFFAOYSA-N
XLogP4.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methoxyphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1j)
CID 71522036
3-(3-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1q)
CID 118138036
4-(4-Methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 3865966
3-(2-Methoxyphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1l)
CID 90667620
3-(1-Dibenzofuranyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1gg)
CID 71522038
3-(4-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1p)
CID 129012596
2-(5-Acetyl-2-thienyl)-3-(3-methoxyphenyl)acrylonitrile
CID 1488535
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10406285
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-o-tolyl-acrylic acid
CID 10595639
4-(4-Methoxyphenyl)thiophene-2-carboxylic acid
CID 2736770
3-(2-Tolyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1v)
CID 129012600
3-Methoxy-5-[4-(thiophene-2-carbonyl)phenyl]benzonitrile
CID 168293961

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 90667616) is 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is COc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1.
What is the InChIKey of 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is KOCJNQVOESCPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-9(2)21-16-12(8-17)13(14(22-16)15(18)19)10-5-4-6-11(7-10)20-3/h4-7,9H,1-3H3,(H,18,19).
What are the key properties of 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-methoxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 90667616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).