2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide

C14H14ClNO2S2 — CID 24949669

IUPAC2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide
SMILESCCSC1=C(C(N)=O)C(=O)CC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C14H14ClNO2S2/c1-2-19-14-12(13(16)18)10(17)7-11(20-14)8-3-5-9(15)6-4-8/h3-6,11H,2,7H2,1H3,(H2,16,18)
InChIKeyGQXAGGMHNZKJPN-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.54
Rot. Bonds4

About 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide

2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide (PubChem CID 24949669) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide
PubChem CID24949669
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide
SMILESCCSC1=C(C(N)=O)C(=O)CC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C14H14ClNO2S2/c1-2-19-14-12(13(16)18)10(17)7-11(20-14)8-3-5-9(15)6-4-8/h3-6,11H,2,7H2,1H3,(H2,16,18)
InChIKeyGQXAGGMHNZKJPN-UHFFFAOYSA-N
XLogP3.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide (CID 24949669) is 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide is CCSC1=C(C(N)=O)C(=O)CC(c2ccc(Cl)cc2)S1.
What is the InChIKey of 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide?
The InChIKey is GQXAGGMHNZKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-2-19-14-12(13(16)18)10(17)7-11(20-14)8-3-5-9(15)6-4-8/h3-6,11H,2,7H2,1H3,(H2,16,18).
What are the key properties of 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide?
2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide has a molecular weight of 327.86 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide is sourced from PubChem (CID 24949669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).