methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

C13H14N2O3S — CID 645576

IUPACmethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C13H14N2O3S/c1-8-4-9(2)15-13(11(8)6-14)19-7-10(16)5-12(17)18-3/h4H,5,7H2,1-3H3
InChIKeyJPUBULYKYBDHCZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.79
Rot. Bonds5

About methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 645576) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID645576
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C13H14N2O3S/c1-8-4-9(2)15-13(11(8)6-14)19-7-10(16)5-12(17)18-3/h4H,5,7H2,1-3H3
InChIKeyJPUBULYKYBDHCZ-UHFFFAOYSA-N
XLogP1.79
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
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 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
Ethyl {[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}carbamate
CID 655430
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 743792
Methyl {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 912953
methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 973716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 645576) is methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is JPUBULYKYBDHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-4-9(2)15-13(11(8)6-14)19-7-10(16)5-12(17)18-3/h4H,5,7H2,1-3H3.
What are the key properties of methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 278.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 645576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).