N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide

C27H20N2O3S — CID 24953134

IUPACN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(Oc3ccccc3)cc2)c1)c1ccccc1
InChIInChI=1S/C27H20N2O3S/c1-33(31,26-10-6-3-7-11-26)29-27(30)23-18-22(19-28-20-23)13-12-21-14-16-25(17-15-21)32-24-8-4-2-5-9-24/h2-11,14-20H,1H3/t33-/m0/s1
InChIKeyDTAPMXSUJXPGDV-XIFFEERXSA-N
MW452.54 g/mol
LogP5.57
Rot. Bonds4

About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 24953134) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide
PubChem CID24953134
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC NameN-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide
SMILESC[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(Oc3ccccc3)cc2)c1)c1ccccc1
InChIInChI=1S/C27H20N2O3S/c1-33(31,26-10-6-3-7-11-26)29-27(30)23-18-22(19-28-20-23)13-12-21-14-16-25(17-15-21)32-24-8-4-2-5-9-24/h2-11,14-20H,1H3/t33-/m0/s1
InChIKeyDTAPMXSUJXPGDV-XIFFEERXSA-N
XLogP5.57
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
CID 45488255
S-(4-methylphenyl) 2-phenoxypyridine-3-carbothioate
CID 335147
N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-lambda6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 59882042
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164968
N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164976
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
CID 87165021
N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165040
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165105
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112
5-[2-(4-fluoro-3-methylphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165120

Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide (CID 24953134) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide is C[S@@](=O)(=NC(=O)c1cncc(C#Cc2ccc(Oc3ccccc3)cc2)c1)c1ccccc1.
What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide?
The InChIKey is DTAPMXSUJXPGDV-XIFFEERXSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-33(31,26-10-6-3-7-11-26)29-27(30)23-18-22(19-28-20-23)13-12-21-14-16-25(17-15-21)32-24-8-4-2-5-9-24/h2-11,14-20H,1H3/t33-/m0/s1.
What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide?
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 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-(4-phenoxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 24953134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).