[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

C23H18N2O7S — CID 46815364

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(NC(=O)c3cccs3)cc1)OCO2
InChIInChI=1S/C23H18N2O7S/c1-13(26)16-9-18-19(32-12-31-18)10-17(16)25-21(27)11-30-23(29)14-4-6-15(7-5-14)24-22(28)20-3-2-8-33-20/h2-10H,11-12H2,1H3,(H,24,28)(H,25,27)
InChIKeySGTIRUKACZTAPN-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.73
Rot. Bonds7

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 46815364) has the molecular formula C23H18N2O7S and a molecular weight of 466.47 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID46815364
Molecular FormulaC23H18N2O7S
Molecular Weight466.47 g/mol
Exact Mass466.08
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(NC(=O)c3cccs3)cc1)OCO2
InChIInChI=1S/C23H18N2O7S/c1-13(26)16-9-18-19(32-12-31-18)10-17(16)25-21(27)11-30-23(29)14-4-6-15(7-5-14)24-22(28)20-3-2-8-33-20/h2-10H,11-12H2,1H3,(H,24,28)(H,25,27)
InChIKeySGTIRUKACZTAPN-UHFFFAOYSA-N
XLogP3.73
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118810
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219335

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 46815364) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(NC(=O)c3cccs3)cc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is SGTIRUKACZTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7S/c1-13(26)16-9-18-19(32-12-31-18)10-17(16)25-21(27)11-30-23(29)14-4-6-15(7-5-14)24-22(28)20-3-2-8-33-20/h2-10H,11-12H2,1H3,(H,24,28)(H,25,27).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 466.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 46815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).