methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate

C17H16N2O6S2 — CID 55480491

IUPACmethyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C17H16N2O6S2/c1-24-17(23)15-11(6-7-26-15)19-14(21)8-25-16(22)10-4-2-3-5-12(10)27-9-13(18)20/h2-7H,8-9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyHYUUWPGPJQCHBZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.91
Rot. Bonds8

About methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 55480491) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID55480491
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Namemethyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)c1ccccc1SCC(N)=O
InChIInChI=1S/C17H16N2O6S2/c1-24-17(23)15-11(6-7-26-15)19-14(21)8-25-16(22)10-4-2-3-5-12(10)27-9-13(18)20/h2-7H,8-9H2,1H3,(H2,18,20)(H,19,21)
InChIKeyHYUUWPGPJQCHBZ-UHFFFAOYSA-N
XLogP1.91
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
methyl 3-[[2-[2-(furan-2-ylmethylamino)benzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465471
methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
methyl 3-[[2-[2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3707936
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 55480491) is methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COC(=O)c1ccccc1SCC(N)=O.
What is the InChIKey of methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is HYUUWPGPJQCHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-24-17(23)15-11(6-7-26-15)19-14(21)8-25-16(22)10-4-2-3-5-12(10)27-9-13(18)20/h2-7H,8-9H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55480491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).