ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate

C14H13ClN2O2S — CID 1483985

IUPACethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-13(18)9-20-14-16-7-11(8-17-14)10-4-3-5-12(15)6-10/h3-8H,2,9H2,1H3
InChIKeySDOLKJSWQVQIIH-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 1483985) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID1483985
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Nameethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-13(18)9-20-14-16-7-11(8-17-14)10-4-3-5-12(15)6-10/h3-8H,2,9H2,1H3
InChIKeySDOLKJSWQVQIIH-UHFFFAOYSA-N
XLogP3.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate (CID 1483985) is ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1.
What is the InChIKey of ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is SDOLKJSWQVQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-19-13(18)9-20-14-16-7-11(8-17-14)10-4-3-5-12(15)6-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 308.79 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-chlorophenyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 1483985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).