5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H21ClN2O4S — CID 5073060

IUPAC5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2cccs2)C2C(=O)N(c3ccccc3Cl)C(=O)C21
InChIInChI=1S/C21H21ClN2O4S/c1-11(2)10-21(20(27)28)16-15(17(23-21)14-8-5-9-29-14)18(25)24(19(16)26)13-7-4-3-6-12(13)22/h3-9,11,15-17,23H,10H2,1-2H3,(H,27,28)
InChIKeyQDUIWAPTJCXYHO-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.72
Rot. Bonds5

About 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5073060) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5073060
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2cccs2)C2C(=O)N(c3ccccc3Cl)C(=O)C21
InChIInChI=1S/C21H21ClN2O4S/c1-11(2)10-21(20(27)28)16-15(17(23-21)14-8-5-9-29-14)18(25)24(19(16)26)13-7-4-3-6-12(13)22/h3-9,11,15-17,23H,10H2,1-2H3,(H,27,28)
InChIKeyQDUIWAPTJCXYHO-UHFFFAOYSA-N
XLogP3.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5073060) is 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)CC1(C(=O)O)NC(c2cccs2)C2C(=O)N(c3ccccc3Cl)C(=O)C21.
What is the InChIKey of 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QDUIWAPTJCXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-11(2)10-21(20(27)28)16-15(17(23-21)14-8-5-9-29-14)18(25)24(19(16)26)13-7-4-3-6-12(13)22/h3-9,11,15-17,23H,10H2,1-2H3,(H,27,28).
What are the key properties of 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 432.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5073060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).