N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

C16H16Cl2N2O3S — CID 90342354

IUPACN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)c(O)c1=O
InChIInChI=1S/C16H16Cl2N2O3S/c1-20-7-5-11(14(21)16(20)23)15(22)19-6-2-8-24-10-3-4-12(17)13(18)9-10/h3-5,7,9,21H,2,6,8H2,1H3,(H,19,22)
InChIKeyXLTRTMGLVNCRJZ-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.31
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 90342354) has the molecular formula C16H16Cl2N2O3S and a molecular weight of 387.29 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID90342354
Molecular FormulaC16H16Cl2N2O3S
Molecular Weight387.29 g/mol
Exact Mass386.03
IUPAC NameN-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)c(O)c1=O
InChIInChI=1S/C16H16Cl2N2O3S/c1-20-7-5-11(14(21)16(20)23)15(22)19-6-2-8-24-10-3-4-12(17)13(18)9-10/h3-5,7,9,21H,2,6,8H2,1H3,(H,19,22)
InChIKeyXLTRTMGLVNCRJZ-UHFFFAOYSA-N
XLogP3.31
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (CID 90342354) is N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is Cn1ccc(C(=O)NCCCSc2ccc(Cl)c(Cl)c2)c(O)c1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is XLTRTMGLVNCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S/c1-20-7-5-11(14(21)16(20)23)15(22)19-6-2-8-24-10-3-4-12(17)13(18)9-10/h3-5,7,9,21H,2,6,8H2,1H3,(H,19,22).
What are the key properties of N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 387.29 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 90342354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).