ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate

C15H15ClN2O2S — CID 3416713

IUPACethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H15ClN2O2S/c1-3-20-14(19)10(2)21-15-17-8-12(9-18-15)11-4-6-13(16)7-5-11/h4-10H,3H2,1-2H3
InChIKeyOJPNKQSLSRVERW-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate

ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 3416713) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate
PubChem CID3416713
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Nameethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H15ClN2O2S/c1-3-20-14(19)10(2)21-15-17-8-12(9-18-15)11-4-6-13(16)7-5-11/h4-10H,3H2,1-2H3
InChIKeyOJPNKQSLSRVERW-UHFFFAOYSA-N
XLogP3.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate (CID 3416713) is ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1ncc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is OJPNKQSLSRVERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-3-20-14(19)10(2)21-15-17-8-12(9-18-15)11-4-6-13(16)7-5-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate?
ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 322.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chlorophenyl)pyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 3416713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).