dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

C23H22N2O7S — CID 4859519

IUPACdimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(SCC(=O)Nc3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C23H22N2O7S/c1-13-4-6-16(7-5-13)24-19(26)12-33-18-11-20(27)25(21(18)28)17-9-14(22(29)31-2)8-15(10-17)23(30)32-3/h4-10,18H,11-12H2,1-3H3,(H,24,26)
InChIKeyFTHPHYHGOFUPBX-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.57
Rot. Bonds7

About dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 4859519) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
PubChem CID4859519
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Namedimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(SCC(=O)Nc3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C23H22N2O7S/c1-13-4-6-16(7-5-13)24-19(26)12-33-18-11-20(27)25(21(18)28)17-9-14(22(29)31-2)8-15(10-17)23(30)32-3/h4-10,18H,11-12H2,1-3H3,(H,24,26)
InChIKeyFTHPHYHGOFUPBX-UHFFFAOYSA-N
XLogP2.57
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938
N-(4-chlorophenyl)-2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2958653
methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109149
2-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2237156
ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
2-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964678
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
N-(3,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2964679
N-(4-bromophenyl)-2-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2853313
N-(4-bromophenyl)-2-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1369630
N-(4-acetylphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 8712800

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 4859519) is dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(SCC(=O)Nc3ccc(C)cc3)C2=O)c1.
What is the InChIKey of dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is FTHPHYHGOFUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-13-4-6-16(7-5-13)24-19(26)12-33-18-11-20(27)25(21(18)28)17-9-14(22(29)31-2)8-15(10-17)23(30)32-3/h4-10,18H,11-12H2,1-3H3,(H,24,26).
What are the key properties of dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4859519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).