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

C19H24N2O5S — CID 3964480

IUPAC1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIInChI=1S/C19H24N2O5S/c1-10(2)21-16(23)13-14(17(21)24)19(18(25)26,8-9-27-3)20-15(13)11-6-4-5-7-12(11)22/h4-7,10,13-15,20,22H,8-9H2,1-3H3,(H,25,26)
InChIKeyIJYFMNFZBZDEML-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.62
Rot. Bonds6

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

1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3964480) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3964480
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIInChI=1S/C19H24N2O5S/c1-10(2)21-16(23)13-14(17(21)24)19(18(25)26,8-9-27-3)20-15(13)11-6-4-5-7-12(11)22/h4-7,10,13-15,20,22H,8-9H2,1-3H3,(H,25,26)
InChIKeyIJYFMNFZBZDEML-UHFFFAOYSA-N
XLogP1.62
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3964480) is 1-(2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21.
What is the InChIKey of 1-(2-hydroxyphenyl)-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 IJYFMNFZBZDEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-10(2)21-16(23)13-14(17(21)24)19(18(25)26,8-9-27-3)20-15(13)11-6-4-5-7-12(11)22/h4-7,10,13-15,20,22H,8-9H2,1-3H3,(H,25,26).
What are the key properties of 1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxyphenyl)-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 392.48 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-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 3964480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).