diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H20ClN3O6S2 — CID 2243434

IUPACdiethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H20ClN3O6S2/c1-4-29-19(27)15-11(3)16(20(28)30-5-2)33-18(15)23-14(26)10-32-21-25-24-17(31-21)12-6-8-13(22)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyLNSHDAUZVSWTHN-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.84
Rot. Bonds9

About diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2243434) has the molecular formula C21H20ClN3O6S2 and a molecular weight of 509.99 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2243434
Molecular FormulaC21H20ClN3O6S2
Molecular Weight509.99 g/mol
Exact Mass509.05
IUPAC Namediethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H20ClN3O6S2/c1-4-29-19(27)15-11(3)16(20(28)30-5-2)33-18(15)23-14(26)10-32-21-25-24-17(31-21)12-6-8-13(22)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyLNSHDAUZVSWTHN-UHFFFAOYSA-N
XLogP4.84
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5181073
ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4825386
ethyl 4,5-dimethyl-2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1117445
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2970180
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
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CID 4607771
ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24571683
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 6491436
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4313387
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 26116935

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2243434) is diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LNSHDAUZVSWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S2/c1-4-29-19(27)15-11(3)16(20(28)30-5-2)33-18(15)23-14(26)10-32-21-25-24-17(31-21)12-6-8-13(22)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,23,26).
What are the key properties of diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 509.99 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2243434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).