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

C28H27ClN2O4S — CID 3720131

IUPAC3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C28H27ClN2O4S/c1-3-17-11-8-12-18(4-2)24(17)31-25(32)21-22(26(31)33)28(27(34)35,15-16-9-6-5-7-10-16)30-23(21)19-13-14-20(29)36-19/h5-14,21-23,30H,3-4,15H2,1-2H3,(H,34,35)
InChIKeyPHQBJNKITIODDU-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.04
Rot. Bonds7

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

3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3720131) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3720131
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C28H27ClN2O4S/c1-3-17-11-8-12-18(4-2)24(17)31-25(32)21-22(26(31)33)28(27(34)35,15-16-9-6-5-7-10-16)30-23(21)19-13-14-20(29)36-19/h5-14,21-23,30H,3-4,15H2,1-2H3,(H,34,35)
InChIKeyPHQBJNKITIODDU-UHFFFAOYSA-N
XLogP5.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.04
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 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3720131) is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PHQBJNKITIODDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-3-17-11-8-12-18(4-2)24(17)31-25(32)21-22(26(31)33)28(27(34)35,15-16-9-6-5-7-10-16)30-23(21)19-13-14-20(29)36-19/h5-14,21-23,30H,3-4,15H2,1-2H3,(H,34,35).
What are the key properties of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 523.05 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3720131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).