(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C15H20N2O3S — CID 91915992

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3ccc(C)s3)C[C@H]2C1=O
InChIInChI=1S/C15H20N2O3S/c1-10-3-4-11(21-10)7-16-8-12-13(9-16)15(19)17(14(12)18)5-6-20-2/h3-4,12-13H,5-9H2,1-2H3/t12-,13+
InChIKeyRLFHSHGVZWNUOJ-BETUJISGSA-N
MW308.40 g/mol
LogP1.12
Rot. Bonds5

About (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91915992) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91915992
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3ccc(C)s3)C[C@H]2C1=O
InChIInChI=1S/C15H20N2O3S/c1-10-3-4-11(21-10)7-16-8-12-13(9-16)15(19)17(14(12)18)5-6-20-2/h3-4,12-13H,5-9H2,1-2H3/t12-,13+
InChIKeyRLFHSHGVZWNUOJ-BETUJISGSA-N
XLogP1.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
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 (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91915992) is (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3ccc(C)s3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is RLFHSHGVZWNUOJ-BETUJISGSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-3-4-11(21-10)7-16-8-12-13(9-16)15(19)17(14(12)18)5-6-20-2/h3-4,12-13H,5-9H2,1-2H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 308.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91915992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).