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

C18H22N2O5S — CID 3706932

IUPAC5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccccc3O)NC(CCSC)(C(=O)O)C2C1=O
InChIInChI=1S/C18H22N2O5S/c1-3-20-15(22)12-13(16(20)23)18(17(24)25,8-9-26-2)19-14(12)10-6-4-5-7-11(10)21/h4-7,12-14,19,21H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyGPLDLWKDASQXAC-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.23
Rot. Bonds6

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

5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3706932) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3706932
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccccc3O)NC(CCSC)(C(=O)O)C2C1=O
InChIInChI=1S/C18H22N2O5S/c1-3-20-15(22)12-13(16(20)23)18(17(24)25,8-9-26-2)19-14(12)10-6-4-5-7-11(10)21/h4-7,12-14,19,21H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyGPLDLWKDASQXAC-UHFFFAOYSA-N
XLogP1.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Benzyl-3-(2-hydroxy-5-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3241159
3-(2-Hydroxyphenyl)-1-[2-(methylsulfanyl)ethyl]-4,6-dioxo-5-(propan-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3964480
3-(2-Hydroxy-3-methoxyphenyl)-1-[2-(methylsulfanyl)ethyl]-4,6-dioxo-5-(propan-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 4014740
3-(2-Hydroxy-3-methoxyphenyl)-1-methyl-4,6-dioxo-5-(propan-2-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 5104258
5-Ethyl-3-(2-fluoro-phenyl)-1-(4-hydroxy-benzyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 652474
3-(2-Fluoro-phenyl)-1-(4-hydroxy-benzyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 656054
3-(2-Hydroxyphenyl)-5-isopropyl-1-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3875712
5-Benzyl-1-ethyl-3-(2-hydroxyphenyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3990512
1-(2-Hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3280524
5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 4276496
1-Ethyl-3-(2-methoxy-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 645284
5-Benzyl-3-(2-hydroxyphenyl)-4,6-dioxo-1-propyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 3580271

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3706932) is 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3ccccc3O)NC(CCSC)(C(=O)O)C2C1=O.
What is the InChIKey of 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GPLDLWKDASQXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-20-15(22)12-13(16(20)23)18(17(24)25,8-9-26-2)19-14(12)10-6-4-5-7-11(10)21/h4-7,12-14,19,21H,3,8-9H2,1-2H3,(H,24,25).
What are the key properties of 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3706932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).