methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate

C21H18N2O5S — CID 160938995

IUPACmethyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2S)ncn1
InChIInChI=1S/C21H18N2O5S/c1-25-12-15(21(24)26-2)14-7-3-4-8-16(14)27-19-11-20(23-13-22-19)28-17-9-5-6-10-18(17)29/h3-13,29H,1-2H3/b15-12+
InChIKeySUGGMEGYPCGKSJ-NTCAYCPXSA-N
MW410.45 g/mol
LogP4.51
Rot. Bonds7

About methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate (PubChem CID 160938995) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
PubChem CID160938995
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2S)ncn1
InChIInChI=1S/C21H18N2O5S/c1-25-12-15(21(24)26-2)14-7-3-4-8-16(14)27-19-11-20(23-13-22-19)28-17-9-5-6-10-18(17)29/h3-13,29H,1-2H3/b15-12+
InChIKeySUGGMEGYPCGKSJ-NTCAYCPXSA-N
XLogP4.51
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
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 (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 178189151
S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate
CID 54208912
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
methyl 2-[2-(6-chloropyrazin-2-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 54220011

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate (CID 160938995) is methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2S)ncn1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The InChIKey is SUGGMEGYPCGKSJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-25-12-15(21(24)26-2)14-7-3-4-8-16(14)27-19-11-20(23-13-22-19)28-17-9-5-6-10-18(17)29/h3-13,29H,1-2H3/b15-12+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate has a molecular weight of 410.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 160938995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).