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

C24H31ClN2O4S — CID 3722088

IUPAC1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C24H31ClN2O4S/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/h11-12,14-15,18-20,26H,1-10,13H2,(H,30,31)
InChIKeyFIKQWSCDVDTZRW-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.77
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722088) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722088
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C24H31ClN2O4S/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/h11-12,14-15,18-20,26H,1-10,13H2,(H,30,31)
InChIKeyFIKQWSCDVDTZRW-UHFFFAOYSA-N
XLogP4.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722088) is 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FIKQWSCDVDTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/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/h11-12,14-15,18-20,26H,1-10,13H2,(H,30,31).
What are the key properties of 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 479.04 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-5-cyclohexyl-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3722088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).