ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23N3O6S2 — CID 3638273

IUPACethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3cccc(C)c3)o2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O6S2/c1-3-30-21(27)18-15-9-4-5-10-16(15)32-20(18)23-17(26)12-33(28,29)22-25-24-19(31-22)14-8-6-7-13(2)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,23,26)
InChIKeyMWQGUFMDZUVZAU-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3638273) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3638273
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Nameethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3cccc(C)c3)o2)sc2c1CCCC2
InChIInChI=1S/C22H23N3O6S2/c1-3-30-21(27)18-15-9-4-5-10-16(15)32-20(18)23-17(26)12-33(28,29)22-25-24-19(31-22)14-8-6-7-13(2)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,23,26)
InChIKeyMWQGUFMDZUVZAU-UHFFFAOYSA-N
XLogP3.57
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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
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
methyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3532960
ethyl 2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4109038
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4550490
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
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-(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
methyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554441
ethyl 2-[[2-[[5-(2-phenylethenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3480579
methyl 2-[[2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4140077
methyl 2-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3334779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2nnc(-c3cccc(C)c3)o2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MWQGUFMDZUVZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-3-30-21(27)18-15-9-4-5-10-16(15)32-20(18)23-17(26)12-33(28,29)22-25-24-19(31-22)14-8-6-7-13(2)11-14/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3638273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).