[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

C19H20O5S — CID 55463350

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)c2ccc(C)s2)cc(OC)c1OC
InChIInChI=1S/C19H20O5S/c1-5-6-13-9-14(10-16(22-3)18(13)23-4)19(21)24-11-15(20)17-8-7-12(2)25-17/h5,7-10H,1,6,11H2,2-4H3
InChIKeyUSKRRPKVMFLDGK-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.84
Rot. Bonds8

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (PubChem CID 55463350) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
PubChem CID55463350
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)c2ccc(C)s2)cc(OC)c1OC
InChIInChI=1S/C19H20O5S/c1-5-6-13-9-14(10-16(22-3)18(13)23-4)19(21)24-11-15(20)17-8-7-12(2)25-17/h5,7-10H,1,6,11H2,2-4H3
InChIKeyUSKRRPKVMFLDGK-UHFFFAOYSA-N
XLogP3.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991748
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 42087612
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722061
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103816
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 38543203
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55379181
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
CID 43034629

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (CID 55463350) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OCC(=O)c2ccc(C)s2)cc(OC)c1OC.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The InChIKey is USKRRPKVMFLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-5-6-13-9-14(10-16(22-3)18(13)23-4)19(21)24-11-15(20)17-8-7-12(2)25-17/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate has a molecular weight of 360.43 g/mol, XLogP of 3.84, 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] 3,4-dimethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 55463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).