1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H28N2O4S2 — CID 3861901

IUPAC1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCC1(C(=O)O)NC(c2ccccc2C)C2C(=O)N(CCSc3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O4S2/c1-16-8-6-7-11-18(16)21-19-20(25(26-21,24(30)31)12-14-32-2)23(29)27(22(19)28)13-15-33-17-9-4-3-5-10-17/h3-11,19-21,26H,12-15H2,1-2H3,(H,30,31)
InChIKeyOTKRKWKYCBNLHR-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.61
Rot. Bonds9

About 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3861901) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3861901
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCC1(C(=O)O)NC(c2ccccc2C)C2C(=O)N(CCSc3ccccc3)C(=O)C21
InChIInChI=1S/C25H28N2O4S2/c1-16-8-6-7-11-18(16)21-19-20(25(26-21,24(30)31)12-14-32-2)23(29)27(22(19)28)13-15-33-17-9-4-3-5-10-17/h3-11,19-21,26H,12-15H2,1-2H3,(H,30,31)
InChIKeyOTKRKWKYCBNLHR-UHFFFAOYSA-N
XLogP3.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447
3-(2-methylsulfanylethyl)-5-(2-methylsulfonylethyl)-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3598653
3-benzyl-1-(2-methylphenyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3701558
5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5038098
(1R,3R,3aS,6aS)-1-(2-hydroxy-3-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7321734
(1S,3S,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124782370
3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3718751
methyl (1S,3R,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655887
3-(hydroxymethyl)-1,5-bis(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4996714
1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800386
5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3862411
ethyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902462

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3861901) is 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCCC1(C(=O)O)NC(c2ccccc2C)C2C(=O)N(CCSc3ccccc3)C(=O)C21.
What is the InChIKey of 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OTKRKWKYCBNLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-16-8-6-7-11-18(16)21-19-20(25(26-21,24(30)31)12-14-32-2)23(29)27(22(19)28)13-15-33-17-9-4-3-5-10-17/h3-11,19-21,26H,12-15H2,1-2H3,(H,30,31).
What are the key properties of 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 484.64 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3861901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).