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

C16H13ClN2O3S2 — CID 118137970

IUPAC3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
SMILESN#Cc1c(SN2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3S2/c17-11-3-1-10(2-4-11)13-12(9-18)16(23-14(13)15(20)21)24-19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21)
InChIKeyKABDCBXMRJOCTK-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.98
Rot. Bonds4

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

3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid (PubChem CID 118137970) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
PubChem CID118137970
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
SMILESN#Cc1c(SN2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3S2/c17-11-3-1-10(2-4-11)13-12(9-18)16(23-14(13)15(20)21)24-19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21)
InChIKeyKABDCBXMRJOCTK-UHFFFAOYSA-N
XLogP3.98
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid (CID 118137970) is 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid is N#Cc1c(SN2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid?
The InChIKey is KABDCBXMRJOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c17-11-3-1-10(2-4-11)13-12(9-18)16(23-14(13)15(20)21)24-19-5-7-22-8-6-19/h1-4H,5-8H2,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid?
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid has a molecular weight of 380.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 118137970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).