ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate

C15H15N3O3S — CID 608806

IUPACethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)8-12(19)10-22-15-17-7-5-13(18-15)11-4-3-6-16-9-11/h3-7,9H,2,8,10H2,1H3
InChIKeyPDCVCHAAMZDQSN-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.15
Rot. Bonds7

About ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate

ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 608806) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID608806
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Nameethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)8-12(19)10-22-15-17-7-5-13(18-15)11-4-3-6-16-9-11/h3-7,9H,2,8,10H2,1H3
InChIKeyPDCVCHAAMZDQSN-UHFFFAOYSA-N
XLogP2.15
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate (CID 608806) is ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate is CCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1.
What is the InChIKey of ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is PDCVCHAAMZDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-21-14(20)8-12(19)10-22-15-17-7-5-13(18-15)11-4-3-6-16-9-11/h3-7,9H,2,8,10H2,1H3.
What are the key properties of ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate?
ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 317.37 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 608806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).