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

C18H19NO4S — CID 2511304

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIInChI=1S/C18H19NO4S/c1-4-22-16-8-7-13(12(2)20)10-14(16)11-23-18(21)15-6-5-9-19-17(15)24-3/h5-10H,4,11H2,1-3H3
InChIKeyHZFFECYWYJCLAU-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.76
Rot. Bonds7

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

(5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2511304) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2511304
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIInChI=1S/C18H19NO4S/c1-4-22-16-8-7-13(12(2)20)10-14(16)11-23-18(21)15-6-5-9-19-17(15)24-3/h5-10H,4,11H2,1-3H3
InChIKeyHZFFECYWYJCLAU-UHFFFAOYSA-N
XLogP3.76
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2511304) is (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CCOc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HZFFECYWYJCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-4-22-16-8-7-13(12(2)20)10-14(16)11-23-18(21)15-6-5-9-19-17(15)24-3/h5-10H,4,11H2,1-3H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2511304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).