1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H26N2O6S — CID 4014740

IUPAC1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIInChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)
InChIKeyXIJJZKASKOJNGG-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.63
Rot. Bonds7

About 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4014740) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4014740
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O
InChIInChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)
InChIKeyXIJJZKASKOJNGG-UHFFFAOYSA-N
XLogP1.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4014740) is 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O.
What is the InChIKey of 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is XIJJZKASKOJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27).
What are the key properties of 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4014740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).