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

C18H18Cl2N2O3S — CID 71548155

IUPAC1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide
SMILESO=C(NCCCSc1ccc(Cl)c(Cl)c1)c1ccn(C2CC2)c(=O)c1O
InChIInChI=1S/C18H18Cl2N2O3S/c19-14-5-4-12(10-15(14)20)26-9-1-7-21-17(24)13-6-8-22(11-2-3-11)18(25)16(13)23/h4-6,8,10-11,23H,1-3,7,9H2,(H,21,24)
InChIKeyVAALKNXUXCQTCK-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.11
Rot. Bonds7

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

1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide (PubChem CID 71548155) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide
PubChem CID71548155
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide
SMILESO=C(NCCCSc1ccc(Cl)c(Cl)c1)c1ccn(C2CC2)c(=O)c1O
InChIInChI=1S/C18H18Cl2N2O3S/c19-14-5-4-12(10-15(14)20)26-9-1-7-21-17(24)13-6-8-22(11-2-3-11)18(25)16(13)23/h4-6,8,10-11,23H,1-3,7,9H2,(H,21,24)
InChIKeyVAALKNXUXCQTCK-UHFFFAOYSA-N
XLogP4.11
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.11
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 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide (CID 71548155) is 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide is O=C(NCCCSc1ccc(Cl)c(Cl)c1)c1ccn(C2CC2)c(=O)c1O.
What is the InChIKey of 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide?
The InChIKey is VAALKNXUXCQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c19-14-5-4-12(10-15(14)20)26-9-1-7-21-17(24)13-6-8-22(11-2-3-11)18(25)16(13)23/h4-6,8,10-11,23H,1-3,7,9H2,(H,21,24).
What are the key properties of 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide?
1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide has a molecular weight of 413.33 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]-3-hydroxy-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 71548155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).