[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

C18H21NO5S — CID 7962482

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCc2cccs2)c(OC)c1
InChIInChI=1S/C18H21NO5S/c1-22-13-8-9-15(16(11-13)23-2)19-17(20)12-24-18(21)7-3-5-14-6-4-10-25-14/h4,6,8-11H,3,5,7,12H2,1-2H3,(H,19,20)
InChIKeyFPYYFCCCTAYXCM-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.27
Rot. Bonds9

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962482) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962482
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCCc2cccs2)c(OC)c1
InChIInChI=1S/C18H21NO5S/c1-22-13-8-9-15(16(11-13)23-2)19-17(20)12-24-18(21)7-3-5-14-6-4-10-25-14/h4,6,8-11H,3,5,7,12H2,1-2H3,(H,19,20)
InChIKeyFPYYFCCCTAYXCM-UHFFFAOYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529441
[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958497
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 7406588
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 8569297
N'-(2,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3220610
[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962756
[2-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962610
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523284
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962789
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 7962482) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is COc1ccc(NC(=O)COC(=O)CCCc2cccs2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is FPYYFCCCTAYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-13-8-9-15(16(11-13)23-2)19-17(20)12-24-18(21)7-3-5-14-6-4-10-25-14/h4,6,8-11H,3,5,7,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 363.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).