diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

C21H20N4O5S3 — CID 2313504

IUPACdiethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C(=O)OCC)c1C
InChIInChI=1S/C21H20N4O5S3/c1-4-29-18(27)15-11(3)16(19(28)30-5-2)33-17(15)22-14(26)10-31-20-23-24-21-25(20)12-8-6-7-9-13(12)32-21/h6-9H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyBPOVPMKNXOVYDZ-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.40
Rot. Bonds8

About diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2313504) has the molecular formula C21H20N4O5S3 and a molecular weight of 504.62 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2313504
Molecular FormulaC21H20N4O5S3
Molecular Weight504.62 g/mol
Exact Mass504.06
IUPAC Namediethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C(=O)OCC)c1C
InChIInChI=1S/C21H20N4O5S3/c1-4-29-18(27)15-11(3)16(19(28)30-5-2)33-17(15)22-14(26)10-31-20-23-24-21-25(20)12-8-6-7-9-13(12)32-21/h6-9H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyBPOVPMKNXOVYDZ-UHFFFAOYSA-N
XLogP4.40
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 2313504) is diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is BPOVPMKNXOVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S3/c1-4-29-18(27)15-11(3)16(19(28)30-5-2)33-17(15)22-14(26)10-31-20-23-24-21-25(20)12-8-6-7-9-13(12)32-21/h6-9H,4-5,10H2,1-3H3,(H,22,26).
What are the key properties of diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2313504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).