diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H22N4O5S — CID 1202624

IUPACdiethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2nnc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22N4O5S/c1-4-28-19(26)16-12(3)17(20(27)29-5-2)30-18(16)21-15(25)10-11-24-14-9-7-6-8-13(14)22-23-24/h6-9H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyWZIVPELFECKVOQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.18
Rot. Bonds8

About diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1202624) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1202624
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namediethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2nnc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22N4O5S/c1-4-28-19(26)16-12(3)17(20(27)29-5-2)30-18(16)21-15(25)10-11-24-14-9-7-6-8-13(14)22-23-24/h6-9H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyWZIVPELFECKVOQ-UHFFFAOYSA-N
XLogP3.18
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 1202624) is diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCn2nnc3ccccc32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WZIVPELFECKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-4-28-19(26)16-12(3)17(20(27)29-5-2)30-18(16)21-15(25)10-11-24-14-9-7-6-8-13(14)22-23-24/h6-9H,4-5,10-11H2,1-3H3,(H,21,25).
What are the key properties of diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 430.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-(benzotriazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1202624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).