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

C15H18N2O3S — CID 656090

IUPACpropan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1
InChIInChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3
InChIKeyOKMAODFZGKOCAH-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.57
Rot. Bonds6

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

propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 656090) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID656090
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namepropan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1
InChIInChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3
InChIKeyOKMAODFZGKOCAH-UHFFFAOYSA-N
XLogP2.57
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 656090) is propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is OKMAODFZGKOCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3.
What are the key properties of propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 306.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).