ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate

C17H18N2O4S — CID 67894006

IUPACethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H18N2O4S/c1-4-23-16(20)10-9-12-7-5-6-8-13(12)24-17-18-14(21-2)11-15(19-17)22-3/h5-11H,4H2,1-3H3/b10-9+
InChIKeyRTPQIUHHGCSMNQ-MDZDMXLPSA-N
MW346.41 g/mol
LogP3.22
Rot. Bonds7

About ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate

ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate (PubChem CID 67894006) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate
PubChem CID67894006
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H18N2O4S/c1-4-23-16(20)10-9-12-7-5-6-8-13(12)24-17-18-14(21-2)11-15(19-17)22-3/h5-11H,4H2,1-3H3/b10-9+
InChIKeyRTPQIUHHGCSMNQ-MDZDMXLPSA-N
XLogP3.22
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
CID 5044067
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate (CID 67894006) is ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1Sc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate?
The InChIKey is RTPQIUHHGCSMNQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-23-16(20)10-9-12-7-5-6-8-13(12)24-17-18-14(21-2)11-15(19-17)22-3/h5-11H,4H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate?
ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate has a molecular weight of 346.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 67894006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).