ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate

C10H12N2O2S — CID 169480084

IUPACethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(SC)nc1
InChIInChI=1S/C10H12N2O2S/c1-3-14-9(13)5-4-8-6-11-10(15-2)12-7-8/h4-7H,3H2,1-2H3
InChIKeyBFNJWJIUWHZRFM-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.77
Rot. Bonds4

About ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate

ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate (PubChem CID 169480084) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
PubChem CID169480084
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Nameethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(SC)nc1
InChIInChI=1S/C10H12N2O2S/c1-3-14-9(13)5-4-8-6-11-10(15-2)12-7-8/h4-7H,3H2,1-2H3
InChIKeyBFNJWJIUWHZRFM-UHFFFAOYSA-N
XLogP1.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(1H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoate
CID 169480456
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate (CID 169480084) is ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate is CCOC(=O)C=Cc1cnc(SC)nc1.
What is the InChIKey of ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate?
The InChIKey is BFNJWJIUWHZRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-3-14-9(13)5-4-8-6-11-10(15-2)12-7-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate?
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate has a molecular weight of 224.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 169480084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).