[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C18H16F2O5S — CID 8837118

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(C)s2)c1OC(F)F
InChIInChI=1S/C18H16F2O5S/c1-11-6-8-15(26-11)13(21)10-24-16(22)9-7-12-4-3-5-14(23-2)17(12)25-18(19)20/h3-9,18H,10H2,1-2H3/b9-7+
InChIKeyNBJJRHZYWNAUKR-VQHVLOKHSA-N
MW382.38 g/mol
LogP4.11
Rot. Bonds8

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 8837118) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID8837118
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(C)s2)c1OC(F)F
InChIInChI=1S/C18H16F2O5S/c1-11-6-8-15(26-11)13(21)10-24-16(22)9-7-12-4-3-5-14(23-2)17(12)25-18(19)20/h3-9,18H,10H2,1-2H3/b9-7+
InChIKeyNBJJRHZYWNAUKR-VQHVLOKHSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.11
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

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837025
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845974
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837078
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8935775
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2360253
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 8837118) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(C)s2)c1OC(F)F.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is NBJJRHZYWNAUKR-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-11-6-8-15(26-11)13(21)10-24-16(22)9-7-12-4-3-5-14(23-2)17(12)25-18(19)20/h3-9,18H,10H2,1-2H3/b9-7+.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 382.38 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 8837118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).