2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine

C22H21N2O6S- — CID 90270935

IUPAC2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
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)/p-1
InChIKeyHIJDWWIAIYTPFG-UHFFFAOYSA-M
MW441.49 g/mol
LogP2.77
Rot. Bonds8

About 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine

2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine (PubChem CID 90270935) has the molecular formula C22H21N2O6S- and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine.

Molecular Properties

Compound Name2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
PubChem CID90270935
Molecular FormulaC22H21N2O6S-
Molecular Weight441.49 g/mol
Exact Mass441.11
IUPAC Name2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine
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)/p-1
InChIKeyHIJDWWIAIYTPFG-UHFFFAOYSA-M
XLogP2.77
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The IUPAC name of 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine (CID 90270935) is 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine.
What is the SMILES notation for 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The canonical SMILES for 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine is Cc1ccc(N(Cc2cc(=O)c(OCc3ccccc3)c(C(=O)O)n2C)S(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
The InChIKey is HIJDWWIAIYTPFG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine?
2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine has a molecular weight of 441.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1-methyl-6-[(4-methyl-N-sulfinatoanilino)methyl]-4-oxo-3-phenylmethoxypyridine is sourced from PubChem (CID 90270935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).