[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H23N3O5S — CID 42978704

IUPAC[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C22H23N3O5S/c1-13-7-8-17-14(9-13)10-18(31-17)22(27)29-12-21-24-19(25-30-21)11-20(26)23-15-5-3-4-6-16(15)28-2/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,23,26)
InChIKeyVUWIJIDQMFVASB-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.80
Rot. Bonds7

About [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 42978704) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID42978704
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C22H23N3O5S/c1-13-7-8-17-14(9-13)10-18(31-17)22(27)29-12-21-24-19(25-30-21)11-20(26)23-15-5-3-4-6-16(15)28-2/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,23,26)
InChIKeyVUWIJIDQMFVASB-UHFFFAOYSA-N
XLogP3.80
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2450914
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578280
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methylbutanoate
CID 46519923
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 30507124
[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7533456
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402596
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 27535184
[2-(3-methoxyanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792308
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
CID 43043772
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30125309
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 42978704) is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc3c(s2)CCC(C)C3)n1.
What is the InChIKey of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is VUWIJIDQMFVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13-7-8-17-14(9-13)10-18(31-17)22(27)29-12-21-24-19(25-30-21)11-20(26)23-15-5-3-4-6-16(15)28-2/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,23,26).
What are the key properties of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42978704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).