3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid

C16H13ClN2O3S — CID 2819874

IUPAC3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c17-11-3-1-10(2-4-11)13-12(9-18)15(23-14(13)16(20)21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21)
InChIKeyIWFAAPXIFCDNDX-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid

3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 2819874) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID2819874
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c17-11-3-1-10(2-4-11)13-12(9-18)15(23-14(13)16(20)21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21)
InChIKeyIWFAAPXIFCDNDX-UHFFFAOYSA-N
XLogP3.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 2819874) is 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid is N#Cc1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is IWFAAPXIFCDNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c17-11-3-1-10(2-4-11)13-12(9-18)15(23-14(13)16(20)21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 348.81 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 2819874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).