ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate

C13H16N2O4S — CID 975054

IUPACethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(C(C)=O)cc1C(N)=O
InChIInChI=1S/C13H16N2O4S/c1-4-19-11(17)6-20-13-10(12(14)18)5-9(8(3)16)7(2)15-13/h5H,4,6H2,1-3H3,(H2,14,18)
InChIKeyFRMVBWPLMFHBRR-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.35
Rot. Bonds6

About ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 975054) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID975054
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(C(C)=O)cc1C(N)=O
InChIInChI=1S/C13H16N2O4S/c1-4-19-11(17)6-20-13-10(12(14)18)5-9(8(3)16)7(2)15-13/h5H,4,6H2,1-3H3,(H2,14,18)
InChIKeyFRMVBWPLMFHBRR-UHFFFAOYSA-N
XLogP1.35
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
Ethyl {[3-(aminocarbonyl)-5-ethyl-4,6-dimethyl-2-pyridinyl]thio}acetate
CID 969569
Methyl {[3-(aminocarbonyl)-4,5,6-trimethyl-2-pyridinyl]thio}acetate
CID 2108154
Propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 2312770
Ethyl 5-cyano-6-({2-[5-cyano-2-methyl-6-(methylsulfanyl)pyridin-3-yl]-2-oxoethyl}sulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 2325794
4,6-Dimethyl-2-methylsulfanyl-nicotinamide
CID 601656
4,6-Dimethyl-2-propylsulfanyl-nicotinamide
CID 2906254
2-[(5-Acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
CID 2526136
Ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
CID 717108
Tert-butyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetate
CID 728682
5-Ethyl-2-(ethylthio)-4,6-dimethylnicotinamide
CID 975238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 975054) is ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C(N)=O.
What is the InChIKey of ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is FRMVBWPLMFHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-19-11(17)6-20-13-10(12(14)18)5-9(8(3)16)7(2)15-13/h5H,4,6H2,1-3H3,(H2,14,18).
What are the key properties of ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-acetyl-3-carbamoyl-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 975054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).