ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C22H24N4O5S2 — CID 4825386

IUPACethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N4O5S2/c1-6-30-21(29)16-13(4)17(18(28)23-5)33-20(16)24-15(27)10-32-22-26-25-19(31-22)14-8-7-11(2)12(3)9-14/h7-9H,6,10H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyCCLJWSJAPRLCNO-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 4825386) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID4825386
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)sc(C(=O)NC)c1C
InChIInChI=1S/C22H24N4O5S2/c1-6-30-21(29)16-13(4)17(18(28)23-5)33-20(16)24-15(27)10-32-22-26-25-19(31-22)14-8-7-11(2)12(3)9-14/h7-9H,6,10H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyCCLJWSJAPRLCNO-UHFFFAOYSA-N
XLogP3.99
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 4,5-dimethyl-2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1117445
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-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
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-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4607771
ethyl 2-[[2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2223212
ethyl 2-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2694729
ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24571683
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is CCLJWSJAPRLCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-6-30-21(29)16-13(4)17(18(28)23-5)33-20(16)24-15(27)10-32-22-26-25-19(31-22)14-8-7-11(2)12(3)9-14/h7-9H,6,10H2,1-5H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 4825386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).