5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H21ClN2O4S — CID 3853199

IUPAC5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(C(=O)O)(c3ccccc3)C2C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-20(2,3)24-17(25)14-15(18(24)26)21(19(27)28,11-7-5-4-6-8-11)23-16(14)12-9-10-13(22)29-12/h4-10,14-16,23H,1-3H3,(H,27,28)
InChIKeyOQGUKHXWJLGXPW-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.43
Rot. Bonds3

About 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3853199) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3853199
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(C(=O)O)(c3ccccc3)C2C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-20(2,3)24-17(25)14-15(18(24)26)21(19(27)28,11-7-5-4-6-8-11)23-16(14)12-9-10-13(22)29-12/h4-10,14-16,23H,1-3H3,(H,27,28)
InChIKeyOQGUKHXWJLGXPW-UHFFFAOYSA-N
XLogP3.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.43
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-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3853199) is 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(C(=O)O)(c3ccccc3)C2C1=O.
What is the InChIKey of 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OQGUKHXWJLGXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-20(2,3)24-17(25)14-15(18(24)26)21(19(27)28,11-7-5-4-6-8-11)23-16(14)12-9-10-13(22)29-12/h4-10,14-16,23H,1-3H3,(H,27,28).
What are the key properties of 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 432.93 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(5-chlorothiophen-2-yl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3853199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).