1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid

C22H22N2O6S — CID 90270936

IUPAC1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCc1ccc(N(Cc2cc(=O)c(OCc3ccccc3)c(C(=O)O)n2C)S(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-15-8-10-17(11-9-15)24(31(28)29)13-18-12-19(25)21(20(22(26)27)23(18)2)30-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHIJDWWIAIYTPFG-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.11
Rot. Bonds8

About 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid

1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 90270936) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
PubChem CID90270936
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCc1ccc(N(Cc2cc(=O)c(OCc3ccccc3)c(C(=O)O)n2C)S(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-15-8-10-17(11-9-15)24(31(28)29)13-18-12-19(25)21(20(22(26)27)23(18)2)30-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHIJDWWIAIYTPFG-UHFFFAOYSA-N
XLogP3.11
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
CID 90270935
1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine
CID 90270934
1-methyl-2-(methylcarbamoyl)-6-[(2-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
CID 90270974
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625
1-methyl-6-[2-(3-methylphenyl)sulfonylethyl]-4-oxo-3-phenylmethoxy-N-propan-2-ylpyridine-2-carboxamide
CID 147137112
methylamino 1,6-dimethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 87212427
6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 66941827
N-cyclobutyl-1,6-dimethyl-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 66658948
2-(hydroxymethyl)-6-methyl-1-(2-phenylethyl)-3-phenylmethoxypyridin-4-one
CID 156776484
6-[[(4-chlorophenyl)sulfonylamino]methyl]-N,1-dimethyl-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 86725757
2-butyl-1,6-dimethyl-3-phenylmethoxypyridin-4-one
CID 10913107
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The IUPAC name of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid (CID 90270936) is 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The canonical SMILES for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid is Cc1ccc(N(Cc2cc(=O)c(OCc3ccccc3)c(C(=O)O)n2C)S(=O)O)cc1.
What is the InChIKey of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
The InChIKey is HIJDWWIAIYTPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-15-8-10-17(11-9-15)24(31(28)29)13-18-12-19(25)21(20(22(26)27)23(18)2)30-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid?
1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 90270936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).