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

C26H29ClN2O4S — CID 3722085

IUPAC1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-2-15-8-10-17(11-9-15)29-23(30)20-21(24(29)31)26(25(32)33,14-16-6-4-3-5-7-16)28-22(20)18-12-13-19(27)34-18/h8-13,16,20-22,28H,2-7,14H2,1H3,(H,32,33)
InChIKeyJXOYLOQYSHYJQS-UHFFFAOYSA-N
MW501.05 g/mol
LogP5.21
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722085) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722085
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-2-15-8-10-17(11-9-15)29-23(30)20-21(24(29)31)26(25(32)33,14-16-6-4-3-5-7-16)28-22(20)18-12-13-19(27)34-18/h8-13,16,20-22,28H,2-7,14H2,1H3,(H,32,33)
InChIKeyJXOYLOQYSHYJQS-UHFFFAOYSA-N
XLogP5.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722085) is 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-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)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JXOYLOQYSHYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-2-15-8-10-17(11-9-15)29-23(30)20-21(24(29)31)26(25(32)33,14-16-6-4-3-5-7-16)28-22(20)18-12-13-19(27)34-18/h8-13,16,20-22,28H,2-7,14H2,1H3,(H,32,33).
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 501.05 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-5-(4-ethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).