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

C25H27ClN2O4S — CID 3722086

IUPAC5-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H27ClN2O4S/c26-18-12-11-17(33-18)21-19-20(23(30)28(22(19)29)14-16-9-5-2-6-10-16)25(27-21,24(31)32)13-15-7-3-1-4-8-15/h2,5-6,9-12,15,19-21,27H,1,3-4,7-8,13-14H2,(H,31,32)
InChIKeyDHOHXAXLEGXAHO-UHFFFAOYSA-N
MW487.02 g/mol
LogP4.64
Rot. Bonds6

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

5-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722086) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 5-benzyl-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-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722086
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name5-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H27ClN2O4S/c26-18-12-11-17(33-18)21-19-20(23(30)28(22(19)29)14-16-9-5-2-6-10-16)25(27-21,24(31)32)13-15-7-3-1-4-8-15/h2,5-6,9-12,15,19-21,27H,1,3-4,7-8,13-14H2,(H,31,32)
InChIKeyDHOHXAXLEGXAHO-UHFFFAOYSA-N
XLogP4.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-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-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722086) is 5-benzyl-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-benzyl-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-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-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 DHOHXAXLEGXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c26-18-12-11-17(33-18)21-19-20(23(30)28(22(19)29)14-16-9-5-2-6-10-16)25(27-21,24(31)32)13-15-7-3-1-4-8-15/h2,5-6,9-12,15,19-21,27H,1,3-4,7-8,13-14H2,(H,31,32).
What are the key properties of 5-benzyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-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 487.02 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 3722086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).