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

C25H26Cl2N2O4S — CID 3723520

IUPAC5-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H26Cl2N2O4S/c1-13-7-8-15(11-16(13)26)29-22(30)19-20(23(29)31)25(24(32)33,12-14-5-3-2-4-6-14)28-21(19)17-9-10-18(27)34-17/h7-11,14,19-21,28H,2-6,12H2,1H3,(H,32,33)
InChIKeyCSCPBTCHGKDGIQ-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.61
Rot. Bonds5

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

5-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3723520) has the molecular formula C25H26Cl2N2O4S and a molecular weight of 521.47 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3723520
Molecular FormulaC25H26Cl2N2O4S
Molecular Weight521.47 g/mol
Exact Mass520.10
IUPAC Name5-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl
InChIInChI=1S/C25H26Cl2N2O4S/c1-13-7-8-15(11-16(13)26)29-22(30)19-20(23(29)31)25(24(32)33,12-14-5-3-2-4-6-14)28-21(19)17-9-10-18(27)34-17/h7-11,14,19-21,28H,2-6,12H2,1H3,(H,32,33)
InChIKeyCSCPBTCHGKDGIQ-UHFFFAOYSA-N
XLogP5.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.61
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)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-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)-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-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3723520) is 5-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccc(N2C(=O)C3C(c4ccc(Cl)s4)NC(CC4CCCCC4)(C(=O)O)C3C2=O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-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 CSCPBTCHGKDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S/c1-13-7-8-15(11-16(13)26)29-22(30)19-20(23(29)31)25(24(32)33,12-14-5-3-2-4-6-14)28-21(19)17-9-10-18(27)34-17/h7-11,14,19-21,28H,2-6,12H2,1H3,(H,32,33).
What are the key properties of 5-(3-chloro-4-methylphenyl)-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(3-chloro-4-methylphenyl)-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 521.47 g/mol, XLogP of 5.61, 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)-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 3723520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).