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

C23H25N3O10S2 — CID 5057981

IUPACdiethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H25N3O10S2/c1-6-34-21(28)17-12(3)18(22(29)35-7-2)37-20(17)24-16(27)11-38(30,31)23-26-25-19(36-23)14-10-13(32-4)8-9-15(14)33-5/h8-10H,6-7,11H2,1-5H3,(H,24,27)
InChIKeyVIQSSNXAUGJSSY-UHFFFAOYSA-N
MW567.60 g/mol
LogP2.89
Rot. Bonds11

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

diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5057981) has the molecular formula C23H25N3O10S2 and a molecular weight of 567.60 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5057981
Molecular FormulaC23H25N3O10S2
Molecular Weight567.60 g/mol
Exact Mass567.10
IUPAC Namediethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H25N3O10S2/c1-6-34-21(28)17-12(3)18(22(29)35-7-2)37-20(17)24-16(27)11-38(30,31)23-26-25-19(36-23)14-10-13(32-4)8-9-15(14)33-5/h8-10H,6-7,11H2,1-5H3,(H,24,27)
InChIKeyVIQSSNXAUGJSSY-UHFFFAOYSA-N
XLogP2.89
TPSA173.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

ethyl 2-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3672645
ethyl 4-[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3672631
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5173968
ethyl 2-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methyl-5-propanoylthiophene-3-carboxylate
CID 17253044
ethyl 2-[[2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5180650
ethyl 2-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4138817
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
methyl 2-[[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5225305
ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3638273
diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18860820
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide
CID 16854216

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5057981) is diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2nnc(-c3cc(OC)ccc3OC)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VIQSSNXAUGJSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O10S2/c1-6-34-21(28)17-12(3)18(22(29)35-7-2)37-20(17)24-16(27)11-38(30,31)23-26-25-19(36-23)14-10-13(32-4)8-9-15(14)33-5/h8-10H,6-7,11H2,1-5H3,(H,24,27).
What are the key properties of diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 567.60 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5057981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).