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

C18H20N2O3S — CID 90670342

IUPACmethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H20N2O3S/c1-12-9-13(2)20-18(19-12)24-11-15(17(21)23-4)10-14-5-7-16(22-3)8-6-14/h5-10H,11H2,1-4H3/b15-10+
InChIKeyTXJOZBVOGLJKSL-XNTDXEJSSA-N
MW344.44 g/mol
LogP3.45
Rot. Bonds6

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

methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 90670342) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID90670342
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C18H20N2O3S/c1-12-9-13(2)20-18(19-12)24-11-15(17(21)23-4)10-14-5-7-16(22-3)8-6-14/h5-10H,11H2,1-4H3/b15-10+
InChIKeyTXJOZBVOGLJKSL-XNTDXEJSSA-N
XLogP3.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.45
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

methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-fluorophenyl)prop-2-enoate
CID 90670340
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 30307528
methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102231690
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 50855314
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate (CID 90670342) is methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is TXJOZBVOGLJKSL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-9-13(2)20-18(19-12)24-11-15(17(21)23-4)10-14-5-7-16(22-3)8-6-14/h5-10H,11H2,1-4H3/b15-10+.
What are the key properties of methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate?
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 344.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90670342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).