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

C25H27ClN2O4S — CID 3713512

IUPAC5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4cccs4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H27ClN2O4S/c1-14-9-10-16(12-17(14)26)28-22(29)19-20(23(28)30)25(24(31)32,13-15-6-3-2-4-7-15)27-21(19)18-8-5-11-33-18/h5,8-12,15,19-21,27H,2-4,6-7,13H2,1H3,(H,31,32)
InChIKeyQWOKORCCOWLWAZ-UHFFFAOYSA-N
MW487.02 g/mol
LogP4.95
Rot. Bonds5

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

5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3713512) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3713512
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4cccs4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H27ClN2O4S/c1-14-9-10-16(12-17(14)26)28-22(29)19-20(23(28)30)25(24(31)32,13-15-6-3-2-4-7-15)27-21(19)18-8-5-11-33-18/h5,8-12,15,19-21,27H,2-4,6-7,13H2,1H3,(H,31,32)
InChIKeyQWOKORCCOWLWAZ-UHFFFAOYSA-N
XLogP4.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3713512) is 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-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-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4cccs4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QWOKORCCOWLWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-14-9-10-16(12-17(14)26)28-22(29)19-20(23(28)30)25(24(31)32,13-15-6-3-2-4-7-15)27-21(19)18-8-5-11-33-18/h5,8-12,15,19-21,27H,2-4,6-7,13H2,1H3,(H,31,32).
What are the key properties of 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 487.02 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3713512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).