[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate

C21H27NO6S — CID 16512853

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1CC
InChIInChI=1S/C21H27NO6S/c1-6-8-17-13(7-2)9-18(29-17)21(24)28-12-19(23)22-14-10-15(25-3)20(27-5)16(11-14)26-4/h9-11H,6-8,12H2,1-5H3,(H,22,23)
InChIKeyDWEBSRUUJSBKMS-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.08
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate (PubChem CID 16512853) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate
PubChem CID16512853
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1CC
InChIInChI=1S/C21H27NO6S/c1-6-8-17-13(7-2)9-18(29-17)21(24)28-12-19(23)22-14-10-15(25-3)20(27-5)16(11-14)26-4/h9-11H,6-8,12H2,1-5H3,(H,22,23)
InChIKeyDWEBSRUUJSBKMS-UHFFFAOYSA-N
XLogP4.08
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651341
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651339
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 16512864
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 41232959
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651367
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651248
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519534
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651396

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate (CID 16512853) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate is CCCc1sc(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1CC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The InChIKey is DWEBSRUUJSBKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-6-8-17-13(7-2)9-18(29-17)21(24)28-12-19(23)22-14-10-15(25-3)20(27-5)16(11-14)26-4/h9-11H,6-8,12H2,1-5H3,(H,22,23).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-ethyl-5-propylthiophene-2-carboxylate is sourced from PubChem (CID 16512853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).