2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide

C23H22N4O3S — CID 2197130

IUPAC2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
SMILESC=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-3-13-31-23-17(22(29)25-15-9-5-4-6-10-15)14-16(20(24)27-23)21(28)26-18-11-7-8-12-19(18)30-2/h3-12,14H,1,13H2,2H3,(H2,24,27)(H,25,29)(H,26,28)
InChIKeyQYGPUMOCVIHYMI-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.46
Rot. Bonds8

About 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide

2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide (PubChem CID 2197130) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
PubChem CID2197130
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide
SMILESC=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-3-13-31-23-17(22(29)25-15-9-5-4-6-10-15)14-16(20(24)27-23)21(28)26-18-11-7-8-12-19(18)30-2/h3-12,14H,1,13H2,2H3,(H2,24,27)(H,25,29)(H,26,28)
InChIKeyQYGPUMOCVIHYMI-UHFFFAOYSA-N
XLogP4.46
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The IUPAC name of 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide (CID 2197130) is 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The canonical SMILES for 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide is C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
The InChIKey is QYGPUMOCVIHYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-13-31-23-17(22(29)25-15-9-5-4-6-10-15)14-16(20(24)27-23)21(28)26-18-11-7-8-12-19(18)30-2/h3-12,14H,1,13H2,2H3,(H2,24,27)(H,25,29)(H,26,28).
What are the key properties of 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide?
2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-N-(2-methoxyphenyl)-5-N-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 2197130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).