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

C17H15NO4S2 — CID 118138036

IUPAC4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOC(=O)c1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C17H15NO4S2/c1-9(2)23-17-12(8-18)13(14(24-17)15(19)20)10-5-4-6-11(7-10)16(21)22-3/h4-7,9H,1-3H3,(H,19,20)
InChIKeyQRIOULZPYXDQKY-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.27
Rot. Bonds5

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

4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 118138036) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
PubChem CID118138036
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid
SMILESCOC(=O)c1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIInChI=1S/C17H15NO4S2/c1-9(2)23-17-12(8-18)13(14(24-17)15(19)20)10-5-4-6-11(7-10)16(21)22-3/h4-7,9H,1-3H3,(H,19,20)
InChIKeyQRIOULZPYXDQKY-UHFFFAOYSA-N
XLogP4.27
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxyphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1j)
CID 71522036
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-(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
5-Butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 2819833
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
3-(4-Tert-butylphenyl)-4-cyano-5-(ethylthio)thiophene-2-carboxylic acid
CID 44416383
3-(4-Tert-butylphenyl)-4-cyano-5-(methylsulfinyl)thiophene-2-carboxylic acid
CID 44416401
3-(4-Tert-butylphenyl)-4-cyano-5-(methylsulfonyl)thiophene-2-carboxylic acid
CID 44416680

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid (CID 118138036) is 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is COC(=O)c1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1.
What is the InChIKey of 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is QRIOULZPYXDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c1-9(2)23-17-12(8-18)13(14(24-17)15(19)20)10-5-4-6-11(7-10)16(21)22-3/h4-7,9H,1-3H3,(H,19,20).
What are the key properties of 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid?
4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(3-methoxycarbonylphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 118138036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).