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

C26H27ClN2O5S — CID 3722084

IUPAC5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-14(30)16-7-9-17(10-8-16)29-23(31)20-21(24(29)32)26(25(33)34,13-15-5-3-2-4-6-15)28-22(20)18-11-12-19(27)35-18/h7-12,15,20-22,28H,2-6,13H2,1H3,(H,33,34)
InChIKeyVMRZWTNWZYBXJC-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.85
Rot. Bonds6

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

5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722084) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722084
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-14(30)16-7-9-17(10-8-16)29-23(31)20-21(24(29)32)26(25(33)34,13-15-5-3-2-4-6-15)28-22(20)18-11-12-19(27)35-18/h7-12,15,20-22,28H,2-6,13H2,1H3,(H,33,34)
InChIKeyVMRZWTNWZYBXJC-UHFFFAOYSA-N
XLogP4.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722084) is 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is VMRZWTNWZYBXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-14(30)16-7-9-17(10-8-16)29-23(31)20-21(24(29)32)26(25(33)34,13-15-5-3-2-4-6-15)28-22(20)18-11-12-19(27)35-18/h7-12,15,20-22,28H,2-6,13H2,1H3,(H,33,34).
What are the key properties of 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 515.03 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3722084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).