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

C24H25ClN2O4S — CID 3720129

IUPAC3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C24H25ClN2O4S/c25-17-12-11-16(32-17)20-18-19(22(29)27(21(18)28)15-9-5-2-6-10-15)24(26-20,23(30)31)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,18-20,26H,2,5-6,9-10,13H2,(H,30,31)
InChIKeyNQKPISYNFKUDDK-UHFFFAOYSA-N
MW472.99 g/mol
LogP4.05
Rot. Bonds5

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

3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3720129) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3720129
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C24H25ClN2O4S/c25-17-12-11-16(32-17)20-18-19(22(29)27(21(18)28)15-9-5-2-6-10-15)24(26-20,23(30)31)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,18-20,26H,2,5-6,9-10,13H2,(H,30,31)
InChIKeyNQKPISYNFKUDDK-UHFFFAOYSA-N
XLogP4.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

CID 646138
CID 646138
CID 5073060
CID 5073060
CID 3718829
CID 3718829
CID 3718830
CID 3718830
CID 3720130
CID 3720130
CID 3720131
CID 3720131
CID 3722083
CID 3722083
CID 3722084
CID 3722084
CID 3722085
CID 3722085
CID 3722086
CID 3722086
CID 3722087
CID 3722087
CID 3722088
CID 3722088

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3720129) is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NQKPISYNFKUDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c25-17-12-11-16(32-17)20-18-19(22(29)27(21(18)28)15-9-5-2-6-10-15)24(26-20,23(30)31)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15,18-20,26H,2,5-6,9-10,13H2,(H,30,31).
What are the key properties of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 472.99 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-cyclohexyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3720129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).