[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C18H18O4S — CID 8935775

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)sc1C
InChIInChI=1S/C18H18O4S/c1-12-10-15(13(2)23-12)16(19)11-22-18(20)9-8-14-6-4-5-7-17(14)21-3/h4-10H,11H2,1-3H3/b9-8+
InChIKeySOTJODKMGZITLL-CMDGGOBGSA-N
MW330.41 g/mol
LogP3.81
Rot. Bonds6

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8935775) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8935775
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)sc1C
InChIInChI=1S/C18H18O4S/c1-12-10-15(13(2)23-12)16(19)11-22-18(20)9-8-14-6-4-5-7-17(14)21-3/h4-10H,11H2,1-3H3/b9-8+
InChIKeySOTJODKMGZITLL-CMDGGOBGSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7628370
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8954039
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837118
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8935775) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)sc1C.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is SOTJODKMGZITLL-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12-10-15(13(2)23-12)16(19)11-22-18(20)9-8-14-6-4-5-7-17(14)21-3/h4-10H,11H2,1-3H3/b9-8+.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 330.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8935775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).