ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate

C24H20N2O5S — CID 24954917

IUPACethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate
SMILESCCOC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-2-31-23(28)17-32(30,22-9-4-3-5-10-22)26-24(29)20-13-19(15-25-16-20)12-11-18-7-6-8-21(27)14-18/h3-10,13-16,27H,2,17H2,1H3/t32-/m0/s1
InChIKeyOLORBUGPNKAMHH-YTTGMZPUSA-N
MW448.50 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate

ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate (PubChem CID 24954917) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate
PubChem CID24954917
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Nameethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate
SMILESCCOC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-2-31-23(28)17-32(30,22-9-4-3-5-10-22)26-24(29)20-13-19(15-25-16-20)12-11-18-7-6-8-21(27)14-18/h3-10,13-16,27H,2,17H2,1H3/t32-/m0/s1
InChIKeyOLORBUGPNKAMHH-YTTGMZPUSA-N
XLogP3.42
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112
5-[2-(3-fluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165213
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165371
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165430
(S)-5-[(3-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24952780
(S)-5-[(4-phenoxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953134
(S)-5-[(4-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953137
(S)-5-[(2-hydroxyphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953138
(S)-3-{[5-({[methyl(oxo)phenyl-lambda6-sulfanylidene]amino}carbonyl)pyridin-3-yl]ethynyl}benzoic acid
CID 24953841
(S)-5-[(4-hydroxy-3-methylphenyl)ethynyl]-N-[methyl(oxo)phenyl-lambda6-sulfanylidene]nicotinamide
CID 24953843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate?
The IUPAC name of ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate (CID 24954917) is ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate.
What is the SMILES notation for ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate?
The canonical SMILES for ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate is CCOC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1.
What is the InChIKey of ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate?
The InChIKey is OLORBUGPNKAMHH-YTTGMZPUSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-31-23(28)17-32(30,22-9-4-3-5-10-22)26-24(29)20-13-19(15-25-16-20)12-11-18-7-6-8-21(27)14-18/h3-10,13-16,27H,2,17H2,1H3/t32-/m0/s1.
What are the key properties of ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate?
ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate has a molecular weight of 448.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]acetate is sourced from PubChem (CID 24954917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).