ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate

C17H17ClN2O3S — CID 86694909

IUPACethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(SC)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN2O3S/c1-3-23-15(21)9-6-13-10-19-17(24-2)20(16(13)22)11-12-4-7-14(18)8-5-12/h4-10H,3,11H2,1-2H3
InChIKeyFRMHXUNHCBKFNK-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.24
Rot. Bonds6

About ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate

ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate (PubChem CID 86694909) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate
PubChem CID86694909
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Nameethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(SC)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN2O3S/c1-3-23-15(21)9-6-13-10-19-17(24-2)20(16(13)22)11-12-4-7-14(18)8-5-12/h4-10H,3,11H2,1-2H3
InChIKeyFRMHXUNHCBKFNK-UHFFFAOYSA-N
XLogP3.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
ethyl 3-[5-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-6-oxo-1,3,5-triazin-2-yl]prop-2-enoate
CID 67994490
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930064
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate (CID 86694909) is ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1cnc(SC)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate?
The InChIKey is FRMHXUNHCBKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-3-23-15(21)9-6-13-10-19-17(24-2)20(16(13)22)11-12-4-7-14(18)8-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate?
ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 364.85 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(4-chlorophenyl)methyl]-2-methylsulfanyl-6-oxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 86694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).