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

C22H23ClN2O5S — CID 5020500

IUPAC1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccc(Cl)s3)NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C22H23ClN2O5S/c1-3-11-6-5-7-12(4-2)18(11)25-19(27)15-16(20(25)28)22(10-26,21(29)30)24-17(15)13-8-9-14(23)31-13/h5-9,15-17,24,26H,3-4,10H2,1-2H3,(H,29,30)
InChIKeyYFQIZPJCIGDMQD-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.79
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5020500) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5020500
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccc(Cl)s3)NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C22H23ClN2O5S/c1-3-11-6-5-7-12(4-2)18(11)25-19(27)15-16(20(25)28)22(10-26,21(29)30)24-17(15)13-8-9-14(23)31-13/h5-9,15-17,24,26H,3-4,10H2,1-2H3,(H,29,30)
InChIKeyYFQIZPJCIGDMQD-UHFFFAOYSA-N
XLogP2.79
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5000052
5-(2,6-diethylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5005408
3-(carboxymethyl)-5-(2,6-diethylphenyl)-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3724328
5-(2,6-diethylphenyl)-1-(9-ethylcarbazol-3-yl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5005310
5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5012070
5-tert-butyl-3-(carboxymethyl)-1-(5-chlorothiophen-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3348458
5-(2,6-diethylphenyl)-3-(hydroxymethyl)-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3560526
5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3673204
5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798223
5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3856027
5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3682269
5-(2,6-diethylphenyl)-1-(2,5-dimethylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3399127

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5020500) is 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-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(CO)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is YFQIZPJCIGDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-3-11-6-5-7-12(4-2)18(11)25-19(27)15-16(20(25)28)22(10-26,21(29)30)24-17(15)13-8-9-14(23)31-13/h5-9,15-17,24,26H,3-4,10H2,1-2H3,(H,29,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 462.96 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-5-(2,6-diethylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5020500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).