(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C18H26N2O2S — CID 91905928

IUPAC(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(CCC(C)C)C[C@H]2C1=O
InChIInChI=1S/C18H26N2O2S/c1-4-15(16-6-5-9-23-16)20-17(21)13-10-19(8-7-12(2)3)11-14(13)18(20)22/h5-6,9,12-15H,4,7-8,10-11H2,1-3H3/t13-,14+,15?
InChIKeyISJJYWHMTPAZEZ-YIONKMFJSA-N
MW334.49 g/mol
LogP3.16
Rot. Bonds6

About (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905928) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905928
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCC(c1cccs1)N1C(=O)[C@H]2CN(CCC(C)C)C[C@H]2C1=O
InChIInChI=1S/C18H26N2O2S/c1-4-15(16-6-5-9-23-16)20-17(21)13-10-19(8-7-12(2)3)11-14(13)18(20)22/h5-6,9,12-15H,4,7-8,10-11H2,1-3H3/t13-,14+,15?
InChIKeyISJJYWHMTPAZEZ-YIONKMFJSA-N
XLogP3.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905928) is (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCC(c1cccs1)N1C(=O)[C@H]2CN(CCC(C)C)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is ISJJYWHMTPAZEZ-YIONKMFJSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-4-15(16-6-5-9-23-16)20-17(21)13-10-19(8-7-12(2)3)11-14(13)18(20)22/h5-6,9,12-15H,4,7-8,10-11H2,1-3H3/t13-,14+,15?.
What are the key properties of (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 334.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(3-methylbutyl)-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).