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

C20H18N2O6S — CID 6977586

IUPACdimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)c1
InChIInChI=1S/C20H18N2O6S/c1-27-19(25)11-7-8-12(20(26)28-2)14(9-11)22-17(23)10-16(18(22)24)29-15-6-4-3-5-13(15)21/h3-9,16H,10,21H2,1-2H3/t16-/m1/s1
InChIKeyJBUMGMPTWCVYBT-MRXNPFEDSA-N
MW414.44 g/mol
LogP2.27
Rot. Bonds5

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

dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate (PubChem CID 6977586) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate
PubChem CID6977586
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Namedimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)c1
InChIInChI=1S/C20H18N2O6S/c1-27-19(25)11-7-8-12(20(26)28-2)14(9-11)22-17(23)10-16(18(22)24)29-15-6-4-3-5-13(15)21/h3-9,16H,10,21H2,1-2H3/t16-/m1/s1
InChIKeyJBUMGMPTWCVYBT-MRXNPFEDSA-N
XLogP2.27
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860684
1-(2-acetylphenyl)-3-(2-aminophenyl)sulfanylpyrrolidine-2,5-dione
CID 2732593
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
(3R)-3-(2-aminophenyl)sulfanyl-1-(2,3,4-trifluorophenyl)pyrrolidine-2,5-dione
CID 6977579
(3S)-3-(2-aminophenyl)sulfanyl-1-(2-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 98541204
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
(3S)-3-(2-aminophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6977488
(3R)-3-(2-aminophenyl)sulfanyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 6977555
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99130136
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate (CID 6977586) is dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)c1.
What is the InChIKey of dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate?
The InChIKey is JBUMGMPTWCVYBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-27-19(25)11-7-8-12(20(26)28-2)14(9-11)22-17(23)10-16(18(22)24)29-15-6-4-3-5-13(15)21/h3-9,16H,10,21H2,1-2H3/t16-/m1/s1.
What are the key properties of dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate?
dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 6977586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).