(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate

C15H13NO4S — CID 926608

IUPAC(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C15H13NO4S/c1-19-14(17)10-5-7-11(8-6-10)20-15(18)12-4-3-9-16-13(12)21-2/h3-9H,1-2H3
InChIKeyZWDCHZMJDLBPPA-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.81
Rot. Bonds4

About (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate

(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 926608) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
PubChem CID926608
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccnc2SC)cc1
InChIInChI=1S/C15H13NO4S/c1-19-14(17)10-5-7-11(8-6-10)20-15(18)12-4-3-9-16-13(12)21-2/h3-9H,1-2H3
InChIKeyZWDCHZMJDLBPPA-UHFFFAOYSA-N
XLogP2.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate (CID 926608) is (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2cccnc2SC)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZWDCHZMJDLBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-19-14(17)10-5-7-11(8-6-10)20-15(18)12-4-3-9-16-13(12)21-2/h3-9H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate?
(4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 303.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 926608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).