dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate

C20H22N2O8S — CID 10114815

IUPACdimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate
SMILESCCc1sc2cccc(OCC(=O)N[C@H](CC(=O)OC)C(=O)OC)c2c1C(=O)C(N)=O
InChIInChI=1S/C20H22N2O8S/c1-4-12-17(18(25)19(21)26)16-11(6-5-7-13(16)31-12)30-9-14(23)22-10(20(27)29-3)8-15(24)28-2/h5-7,10H,4,8-9H2,1-3H3,(H2,21,26)(H,22,23)/t10-/m1/s1
InChIKeyZYXJCTSAUWFDHA-SNVBAGLBSA-N
MW450.47 g/mol
LogP0.73
Rot. Bonds10

About dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate

dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate (PubChem CID 10114815) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate
PubChem CID10114815
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Namedimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate
SMILESCCc1sc2cccc(OCC(=O)N[C@H](CC(=O)OC)C(=O)OC)c2c1C(=O)C(N)=O
InChIInChI=1S/C20H22N2O8S/c1-4-12-17(18(25)19(21)26)16-11(6-5-7-13(16)31-12)30-9-14(23)22-10(20(27)29-3)8-15(24)28-2/h5-7,10H,4,8-9H2,1-3H3,(H2,21,26)(H,22,23)/t10-/m1/s1
InChIKeyZYXJCTSAUWFDHA-SNVBAGLBSA-N
XLogP0.73
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethyl-4-[2-(methylamino)-2-oxoethoxy]-1-benzothiophen-3-yl]-2-oxoacetamide
CID 21303411
2-[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]-1-benzothiophen-3-yl]-2-oxoacetamide
CID 10156515
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
2-[(2-ethyl-3-methyl-1-benzothiophen-4-yl)oxy]acetic acid
CID 142104664
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
ethyl 5-ethyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 7860210
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
methyl 2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methylpentanoate
CID 43404277

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate?
The IUPAC name of dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate (CID 10114815) is dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate is CCc1sc2cccc(OCC(=O)N[C@H](CC(=O)OC)C(=O)OC)c2c1C(=O)C(N)=O.
What is the InChIKey of dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate?
The InChIKey is ZYXJCTSAUWFDHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-4-12-17(18(25)19(21)26)16-11(6-5-7-13(16)31-12)30-9-14(23)22-10(20(27)29-3)8-15(24)28-2/h5-7,10H,4,8-9H2,1-3H3,(H2,21,26)(H,22,23)/t10-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate?
dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate has a molecular weight of 450.47 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate is sourced from PubChem (CID 10114815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).