5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid

C17H18N2O7S — CID 15289705

IUPAC5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid
SMILESCCOC(=O)c1c(S(=O)(=O)O)nc(-c2ccccc2)c(N)c1C(=O)OCC
InChIInChI=1S/C17H18N2O7S/c1-3-25-16(20)11-12(17(21)26-4-2)15(27(22,23)24)19-14(13(11)18)10-8-6-5-7-9-10/h5-9H,3-4,18H2,1-2H3,(H,22,23,24)
InChIKeyMPDPTHLBTOBASB-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.93
Rot. Bonds6

About 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid

5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid (PubChem CID 15289705) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid
PubChem CID15289705
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid
SMILESCCOC(=O)c1c(S(=O)(=O)O)nc(-c2ccccc2)c(N)c1C(=O)OCC
InChIInChI=1S/C17H18N2O7S/c1-3-25-16(20)11-12(17(21)26-4-2)15(27(22,23)24)19-14(13(11)18)10-8-6-5-7-9-10/h5-9H,3-4,18H2,1-2H3,(H,22,23,24)
InChIKeyMPDPTHLBTOBASB-UHFFFAOYSA-N
XLogP1.93
TPSA145.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-amino-5-cyano-2-(4-methylphenyl)-6-methylsulfonylpyridine-3-carboxylate
CID 139215560
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid?
The IUPAC name of 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid (CID 15289705) is 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid.
What is the SMILES notation for 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid?
The canonical SMILES for 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid is CCOC(=O)c1c(S(=O)(=O)O)nc(-c2ccccc2)c(N)c1C(=O)OCC.
What is the InChIKey of 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid?
The InChIKey is MPDPTHLBTOBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-3-25-16(20)11-12(17(21)26-4-2)15(27(22,23)24)19-14(13(11)18)10-8-6-5-7-9-10/h5-9H,3-4,18H2,1-2H3,(H,22,23,24).
What are the key properties of 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid?
5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid is sourced from PubChem (CID 15289705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).