diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

C21H23N5O5S2 — CID 2615672

IUPACdiethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N5O5S2/c1-5-30-19(28)16-13(4)17(20(29)31-6-2)33-18(16)22-15(27)11-32-21-23-24-25-26(21)14-9-7-12(3)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyGUBQKYVXGJJVGT-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.42
Rot. Bonds9

About diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2615672) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2615672
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC Namediethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N5O5S2/c1-5-30-19(28)16-13(4)17(20(29)31-6-2)33-18(16)22-15(27)11-32-21-23-24-25-26(21)14-9-7-12(3)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyGUBQKYVXGJJVGT-UHFFFAOYSA-N
XLogP3.42
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 53.42
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-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 2615672) is diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is GUBQKYVXGJJVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-5-30-19(28)16-13(4)17(20(29)31-6-2)33-18(16)22-15(27)11-32-21-23-24-25-26(21)14-9-7-12(3)8-10-14/h7-10H,5-6,11H2,1-4H3,(H,22,27).
What are the key properties of diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.42, 9 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-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2615672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).