dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate

C19H17NO7S — CID 9456486

IUPACdimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccccc2SCC(N)=O)cc(C(=O)OC)c1
InChIInChI=1S/C19H17NO7S/c1-25-17(22)11-7-12(18(23)26-2)9-13(8-11)27-19(24)14-5-3-4-6-15(14)28-10-16(20)21/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyCTSXRFOUVWQWLT-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.06
Rot. Bonds7

About dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate (PubChem CID 9456486) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate
PubChem CID9456486
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Namedimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccccc2SCC(N)=O)cc(C(=O)OC)c1
InChIInChI=1S/C19H17NO7S/c1-25-17(22)11-7-12(18(23)26-2)9-13(8-11)27-19(24)14-5-3-4-6-15(14)28-10-16(20)21/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyCTSXRFOUVWQWLT-UHFFFAOYSA-N
XLogP2.06
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
dimethyl 5-[(2-ethylsulfanylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2210400
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55480491
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8001329
2-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 134030712
dimethyl 5-[2-[ethyl(methyl)amino]-2-phenylacetyl]oxybenzene-1,3-dicarboxylate
CID 56582607

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate (CID 9456486) is dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2ccccc2SCC(N)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is CTSXRFOUVWQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-25-17(22)11-7-12(18(23)26-2)9-13(8-11)27-19(24)14-5-3-4-6-15(14)28-10-16(20)21/h3-9H,10H2,1-2H3,(H2,20,21).
What are the key properties of dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 9456486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).