(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C17H17NO4S — CID 2539690

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIInChI=1S/C17H17NO4S/c1-11(19)12-6-7-15(21-2)13(9-12)10-22-17(20)14-5-4-8-18-16(14)23-3/h4-9H,10H2,1-3H3
InChIKeyWHQBQFRRIMQSJF-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.37
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2539690) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2539690
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIInChI=1S/C17H17NO4S/c1-11(19)12-6-7-15(21-2)13(9-12)10-22-17(20)14-5-4-8-18-16(14)23-3/h4-9H,10H2,1-3H3
InChIKeyWHQBQFRRIMQSJF-UHFFFAOYSA-N
XLogP3.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2539690) is (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is WHQBQFRRIMQSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11(19)12-6-7-15(21-2)13(9-12)10-22-17(20)14-5-4-8-18-16(14)23-3/h4-9H,10H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2539690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).