S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate

C16H16N2O3S — CID 54208912

IUPACS-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate
SMILESCOC=C(C(=O)SC)c1ccccc1Oc1cc(C)ncn1
InChIInChI=1S/C16H16N2O3S/c1-11-8-15(18-10-17-11)21-14-7-5-4-6-12(14)13(9-20-2)16(19)22-3/h4-10H,1-3H3
InChIKeyPUNLBXMZBHDAHA-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.45
Rot. Bonds5

About S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate

S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate (PubChem CID 54208912) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate.

Molecular Properties

Compound NameS-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate
PubChem CID54208912
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameS-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate
SMILESCOC=C(C(=O)SC)c1ccccc1Oc1cc(C)ncn1
InChIInChI=1S/C16H16N2O3S/c1-11-8-15(18-10-17-11)21-14-7-5-4-6-12(14)13(9-20-2)16(19)22-3/h4-10H,1-3H3
InChIKeyPUNLBXMZBHDAHA-UHFFFAOYSA-N
XLogP3.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
methyl 2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 54105738
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
5-methyl-2-(6-methylpyrimidin-4-yl)oxybenzoic acid
CID 61396364
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3,3-dimethoxypropanoate;methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 86306085
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
2-methyl-3-(6-methylpyrimidin-4-yl)oxyphenol
CID 61224160

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate?
The IUPAC name of S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate (CID 54208912) is S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate.
What is the SMILES notation for S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate?
The canonical SMILES for S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate is COC=C(C(=O)SC)c1ccccc1Oc1cc(C)ncn1.
What is the InChIKey of S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate?
The InChIKey is PUNLBXMZBHDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-8-15(18-10-17-11)21-14-7-5-4-6-12(14)13(9-20-2)16(19)22-3/h4-10H,1-3H3.
What are the key properties of S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate?
S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate has a molecular weight of 316.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate is sourced from PubChem (CID 54208912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).