ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate

C26H27NO6S — CID 22331182

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C26H27NO6S/c1-4-30-26(29)23-19(22-14-32-20-7-5-6-8-21(20)33-22)15-34-25(23)27-24(28)17-9-11-18(12-10-17)31-13-16(2)3/h5-12,15-16,22H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyJFWBECFLPAVCKB-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.72
Rot. Bonds8

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 22331182) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
PubChem CID22331182
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C26H27NO6S/c1-4-30-26(29)23-19(22-14-32-20-7-5-6-8-21(20)33-22)15-34-25(23)27-24(28)17-9-11-18(12-10-17)31-13-16(2)3/h5-12,15-16,22H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyJFWBECFLPAVCKB-UHFFFAOYSA-N
XLogP5.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate (CID 22331182) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is JFWBECFLPAVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-4-30-26(29)23-19(22-14-32-20-7-5-6-8-21(20)33-22)15-34-25(23)27-24(28)17-9-11-18(12-10-17)31-13-16(2)3/h5-12,15-16,22H,4,13-14H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22331182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).