[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

C20H21NO6S — CID 7418988

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C
InChIInChI=1S/C20H21NO6S/c1-4-5-13-6-18(28-12(13)3)20(24)25-9-19(23)21-15-8-17-16(26-10-27-17)7-14(15)11(2)22/h6-8H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyWQXFJSDOIIHMFA-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.74
Rot. Bonds7

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 7418988) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID7418988
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C
InChIInChI=1S/C20H21NO6S/c1-4-5-13-6-18(28-12(13)3)20(24)25-9-19(23)21-15-8-17-16(26-10-27-17)7-14(15)11(2)22/h6-8H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyWQXFJSDOIIHMFA-UHFFFAOYSA-N
XLogP3.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate with MolForge

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 31483328
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660765
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219335
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683649
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 7418988) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)sc1C.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is WQXFJSDOIIHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-4-5-13-6-18(28-12(13)3)20(24)25-9-19(23)21-15-8-17-16(26-10-27-17)7-14(15)11(2)22/h6-8H,4-5,9-10H2,1-3H3,(H,21,23).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 7418988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).