N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide

C20H15N3O3S — CID 24954548

IUPACN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(=O)[nH]c2)c1)c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-27(26,18-5-3-2-4-6-18)23-20(25)17-11-16(12-21-14-17)8-7-15-9-10-19(24)22-13-15/h2-6,9-14H,1H3,(H,22,24)/t27-/m0/s1
InChIKeyWDUPEEGBJNDPGS-MHZLTWQESA-N
MW377.43 g/mol
LogP2.47
Rot. Bonds2

About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 24954548) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide
PubChem CID24954548
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(=O)[nH]c2)c1)c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-27(26,18-5-3-2-4-6-18)23-20(25)17-11-16(12-21-14-17)8-7-15-9-10-19(24)22-13-15/h2-6,9-14H,1H3,(H,22,24)/t27-/m0/s1
InChIKeyWDUPEEGBJNDPGS-MHZLTWQESA-N
XLogP2.47
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide (CID 24954548) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(=O)[nH]c2)c1)c1ccccc1.
What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is WDUPEEGBJNDPGS-MHZLTWQESA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-27(26,18-5-3-2-4-6-18)23-20(25)17-11-16(12-21-14-17)8-7-15-9-10-19(24)22-13-15/h2-6,9-14H,1H3,(H,22,24)/t27-/m0/s1.
What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide?
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 24954548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).