methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate

C15H15N3O3S — CID 58904810

IUPACmethyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/CSc1nccc(-c2ccccn2)n1)OC
InChIInChI=1S/C15H15N3O3S/c1-20-11(9-14(19)21-2)10-22-15-17-8-6-13(18-15)12-5-3-4-7-16-12/h3-9H,10H2,1-2H3/b11-9-
InChIKeyPECIIFHATSLTOK-LUAWRHEFSA-N
MW317.37 g/mol
LogP2.33
Rot. Bonds6

About methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate

methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate (PubChem CID 58904810) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
PubChem CID58904810
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namemethyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/CSc1nccc(-c2ccccn2)n1)OC
InChIInChI=1S/C15H15N3O3S/c1-20-11(9-14(19)21-2)10-22-15-17-8-6-13(18-15)12-5-3-4-7-16-12/h3-9H,10H2,1-2H3/b11-9-
InChIKeyPECIIFHATSLTOK-LUAWRHEFSA-N
XLogP2.33
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904910
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
N-cyclopropyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58904928
propan-2-yl 2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]oxypropanoate
CID 58904978
2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904819
(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904977
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904917
3-(propanoylamino)propyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904853
ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 142164815
N-(4-chlorophenyl)-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905098
N-cyclohexyl-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905048

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate (CID 58904810) is methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate is COC(=O)/C=C(/CSc1nccc(-c2ccccn2)n1)OC.
What is the InChIKey of methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate?
The InChIKey is PECIIFHATSLTOK-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-20-11(9-14(19)21-2)10-22-15-17-8-6-13(18-15)12-5-3-4-7-16-12/h3-9H,10H2,1-2H3/b11-9-.
What are the key properties of methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate?
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate has a molecular weight of 317.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate is sourced from PubChem (CID 58904810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).