(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

C10H16N2O2S — CID 46201744

IUPAC(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCN(C)CCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C10H16N2O2S/c1-11(2)3-4-12-9(13)7-5-15-6-8(7)10(12)14/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyBOMZWRFQODVVPQ-OCAPTIKFSA-N
MW228.32 g/mol
LogP-0.10
Rot. Bonds3

About (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (PubChem CID 46201744) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
PubChem CID46201744
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCN(C)CCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C10H16N2O2S/c1-11(2)3-4-12-9(13)7-5-15-6-8(7)10(12)14/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyBOMZWRFQODVVPQ-OCAPTIKFSA-N
XLogP-0.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.10
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 (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (CID 46201744) is (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is CN(C)CCN1C(=O)[C@H]2CSC[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is BOMZWRFQODVVPQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-11(2)3-4-12-9(13)7-5-15-6-8(7)10(12)14/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 228.32 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).