diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate

C22H23N3O5S2 — CID 6620121

IUPACdiethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O5S2/c1-5-29-21(27)16-12(3)17(22(28)30-6-2)32-20(16)25-18(26)13(4)31-19-14-9-7-8-10-15(14)23-11-24-19/h7-11,13H,5-6H2,1-4H3,(H,25,26)
InChIKeyDXHHPDDMSGTTSK-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.47
Rot. Bonds8

About diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 6620121) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID6620121
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Namediethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O5S2/c1-5-29-21(27)16-12(3)17(22(28)30-6-2)32-20(16)25-18(26)13(4)31-19-14-9-7-8-10-15(14)23-11-24-19/h7-11,13H,5-6H2,1-4H3,(H,25,26)
InChIKeyDXHHPDDMSGTTSK-UHFFFAOYSA-N
XLogP4.47
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate (CID 6620121) is diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is DXHHPDDMSGTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-5-29-21(27)16-12(3)17(22(28)30-6-2)32-20(16)25-18(26)13(4)31-19-14-9-7-8-10-15(14)23-11-24-19/h7-11,13H,5-6H2,1-4H3,(H,25,26).
What are the key properties of diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(2-quinazolin-4-ylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 6620121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).