5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid

C16H14ClNO2S2 — CID 2819833

IUPAC5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
SMILESCCC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)
InChIKeyIZXSEAJSPXOFLR-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.53
Rot. Bonds5

About 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid

5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid (PubChem CID 2819833) has the molecular formula C16H14ClNO2S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
PubChem CID2819833
Molecular FormulaC16H14ClNO2S2
Molecular Weight351.88 g/mol
Exact Mass351.02
IUPAC Name5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
SMILESCCC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)
InChIKeyIZXSEAJSPXOFLR-UHFFFAOYSA-N
XLogP5.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The IUPAC name of 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid (CID 2819833) is 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid is CCC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The InChIKey is IZXSEAJSPXOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20).
What are the key properties of 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid has a molecular weight of 351.88 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 2819833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).