ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C12H16N2O3S — CID 717108

IUPACethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(C)c1C(N)=O
InChIInChI=1S/C12H16N2O3S/c1-4-17-9(15)6-18-12-10(11(13)16)7(2)5-8(3)14-12/h5H,4,6H2,1-3H3,(H2,13,16)
InChIKeyUBBSFWBWEYJVNT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 717108) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID717108
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(C)c1C(N)=O
InChIInChI=1S/C12H16N2O3S/c1-4-17-9(15)6-18-12-10(11(13)16)7(2)5-8(3)14-12/h5H,4,6H2,1-3H3,(H2,13,16)
InChIKeyUBBSFWBWEYJVNT-UHFFFAOYSA-N
XLogP1.45
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
Ethyl {[3-(aminocarbonyl)-5-ethyl-4,6-dimethyl-2-pyridinyl]thio}acetate
CID 969569
Ethyl {[5-acetyl-3-(aminocarbonyl)-6-methyl-2-pyridinyl]thio}acetate
CID 975054
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
4,6-Dimethyl-2-methylsulfanyl-nicotinamide
CID 601656
4,6-Dimethyl-2-propylsulfanyl-nicotinamide
CID 2906254
2-[(4-Acetyl-phenylcarbamoyl)-methylsulfanyl]-4,6-dimethyl-nicotinamide
CID 613984
4,6-Dimethyl-2-{[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]thio}nicotinamide
CID 972613
4,6-Dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylpyridine-3-carboxamide
CID 2385910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 717108) is ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)cc(C)c1C(N)=O.
What is the InChIKey of ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is UBBSFWBWEYJVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-17-9(15)6-18-12-10(11(13)16)7(2)5-8(3)14-12/h5H,4,6H2,1-3H3,(H2,13,16).
What are the key properties of ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 268.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 717108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).