N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide

C17H19ClN2O2S — CID 77080466

IUPACN-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide
SMILESCCn1ccc(C(=O)NCCCSc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C17H19ClN2O2S/c1-2-20-10-8-13(12-16(20)21)17(22)19-9-3-11-23-15-6-4-14(18)5-7-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
InChIKeyQKORUOXBYUWGGL-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.43
Rot. Bonds7

About N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide

N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide (PubChem CID 77080466) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide
PubChem CID77080466
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC NameN-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide
SMILESCCn1ccc(C(=O)NCCCSc2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C17H19ClN2O2S/c1-2-20-10-8-13(12-16(20)21)17(22)19-9-3-11-23-15-6-4-14(18)5-7-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22)
InChIKeyQKORUOXBYUWGGL-UHFFFAOYSA-N
XLogP3.43
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide (CID 77080466) is N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide is CCn1ccc(C(=O)NCCCSc2ccc(Cl)cc2)cc1=O.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide?
The InChIKey is QKORUOXBYUWGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-2-20-10-8-13(12-16(20)21)17(22)19-9-3-11-23-15-6-4-14(18)5-7-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,19,22).
What are the key properties of N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide?
N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide has a molecular weight of 350.87 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanylpropyl]-1-ethyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 77080466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).