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

C22H29ClN2O4S — CID 3723521

IUPAC5-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C1=O
InChIInChI=1S/C22H29ClN2O4S/c1-21(2,3)25-18(26)15-16(19(25)27)22(20(28)29,11-12-7-5-4-6-8-12)24-17(15)13-9-10-14(23)30-13/h9-10,12,15-17,24H,4-8,11H2,1-3H3,(H,28,29)
InChIKeyCDYGMHLOGNYPHN-UHFFFAOYSA-N
MW453.00 g/mol
LogP4.24
Rot. Bonds4

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

5-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3723521) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 5-tert-butyl-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-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3723521
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name5-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C1=O
InChIInChI=1S/C22H29ClN2O4S/c1-21(2,3)25-18(26)15-16(19(25)27)22(20(28)29,11-12-7-5-4-6-8-12)24-17(15)13-9-10-14(23)30-13/h9-10,12,15-17,24H,4-8,11H2,1-3H3,(H,28,29)
InChIKeyCDYGMHLOGNYPHN-UHFFFAOYSA-N
XLogP4.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.24
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-tert-butyl-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-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3723521) is 5-tert-butyl-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-tert-butyl-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-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc(Cl)s3)NC(CC3CCCCC3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-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 CDYGMHLOGNYPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-21(2,3)25-18(26)15-16(19(25)27)22(20(28)29,11-12-7-5-4-6-8-12)24-17(15)13-9-10-14(23)30-13/h9-10,12,15-17,24H,4-8,11H2,1-3H3,(H,28,29).
What are the key properties of 5-tert-butyl-1-(5-chlorothiophen-2-yl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-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 453.00 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-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 3723521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).