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

C16H15NO4S — CID 2468257

IUPAC(3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)c2cccnc2SC)c1
InChIInChI=1S/C16H15NO4S/c1-20-15(18)12-6-3-5-11(9-12)10-21-16(19)13-7-4-8-17-14(13)22-2/h3-9H,10H2,1-2H3
InChIKeyGSCBUUMLSZCGLQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.95
Rot. Bonds5

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

(3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2468257) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2468257
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccc(COC(=O)c2cccnc2SC)c1
InChIInChI=1S/C16H15NO4S/c1-20-15(18)12-6-3-5-11(9-12)10-21-16(19)13-7-4-8-17-14(13)22-2/h3-9H,10H2,1-2H3
InChIKeyGSCBUUMLSZCGLQ-UHFFFAOYSA-N
XLogP2.95
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2468257) is (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is COC(=O)c1cccc(COC(=O)c2cccnc2SC)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is GSCBUUMLSZCGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-15(18)12-6-3-5-11(9-12)10-21-16(19)13-7-4-8-17-14(13)22-2/h3-9H,10H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2468257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).