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

C20H21N5O5S2 — CID 2132989

IUPACdiethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21N5O5S2/c1-4-29-18(27)15-12(3)16(19(28)30-5-2)32-17(15)21-14(26)11-31-20-22-23-24-25(20)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,26)
InChIKeyDZHXYJTZNPMFEG-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.12
Rot. Bonds9

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

diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2132989) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2132989
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Namediethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21N5O5S2/c1-4-29-18(27)15-12(3)16(19(28)30-5-2)32-17(15)21-14(26)11-31-20-22-23-24-25(20)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,26)
InChIKeyDZHXYJTZNPMFEG-UHFFFAOYSA-N
XLogP3.12
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
methyl 3-[({[1-(2-methylphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2213906
methyl 2-{[({1-[2-(methylthio)phenyl]-1H-tetrazol-5-yl}thio)acetyl]amino}-3-thiophenecarboxylate
CID 2215727
methyl 3-[({[1-(2-fluorophenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2219283
ethyl 2-[({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2238453
methyl 2-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239590
Diethyl 3-methyl-5-[[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 2615672
methyl 6-methyl-2-({[(1-phenyl-1H-tetraazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
Ethyl 4,5,6,7-tetrahydro-5,5,7,7-tetramethyl-2-[[2-[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl]amino]thieno[2,3-c]pyridine-3-carboxylate
CID 24819692
ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118712333
Diethyl 5-(2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 2155392
ethyl 6-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 2132989) is diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is DZHXYJTZNPMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-4-29-18(27)15-12(3)16(19(28)30-5-2)32-17(15)21-14(26)11-31-20-22-23-24-25(20)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,26).
What are the key properties of diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.12, 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-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).