methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate

C17H17FN2O2S — CID 90670340

IUPACmethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(F)cc1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H17FN2O2S/c1-11-8-12(2)20-17(19-11)23-10-14(16(21)22-3)9-13-4-6-15(18)7-5-13/h4-9H,10H2,1-3H3/b14-9+
InChIKeyCFLVXEAXQWIHDB-NTEUORMPSA-N
MW332.40 g/mol
LogP3.58
Rot. Bonds5

About methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate

methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 90670340) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate
PubChem CID90670340
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Namemethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(F)cc1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H17FN2O2S/c1-11-8-12(2)20-17(19-11)23-10-14(16(21)22-3)9-13-4-6-15(18)7-5-13/h4-9H,10H2,1-3H3/b14-9+
InChIKeyCFLVXEAXQWIHDB-NTEUORMPSA-N
XLogP3.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.58
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

methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 60513656
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55304079
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate (CID 90670340) is methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(F)cc1)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is CFLVXEAXQWIHDB-NTEUORMPSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-11-8-12(2)20-17(19-11)23-10-14(16(21)22-3)9-13-4-6-15(18)7-5-13/h4-9H,10H2,1-3H3/b14-9+.
What are the key properties of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate?
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 90670340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).