(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

C13H20N4O3S2 — CID 136585502

IUPAC(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(C)(C)c1nsc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)n1
InChIInChI=1S/C13H20N4O3S2/c1-13(2,3)10-14-11(21-16-10)15-12(18)17-4-8-6-22(19,20)7-9(8)5-17/h8-9H,4-7H2,1-3H3,(H,14,15,16,18)/t8-,9+
InChIKeyKCZOFIKVHXOCAH-DTORHVGOSA-N
MW344.46 g/mol
LogP1.34
Rot. Bonds1

About (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (PubChem CID 136585502) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
PubChem CID136585502
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Name(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(C)(C)c1nsc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)n1
InChIInChI=1S/C13H20N4O3S2/c1-13(2,3)10-14-11(21-16-10)15-12(18)17-4-8-6-22(19,20)7-9(8)5-17/h8-9H,4-7H2,1-3H3,(H,14,15,16,18)/t8-,9+
InChIKeyKCZOFIKVHXOCAH-DTORHVGOSA-N
XLogP1.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (CID 136585502) is (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is CC(C)(C)c1nsc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The InChIKey is KCZOFIKVHXOCAH-DTORHVGOSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-13(2,3)10-14-11(21-16-10)15-12(18)17-4-8-6-22(19,20)7-9(8)5-17/h8-9H,4-7H2,1-3H3,(H,14,15,16,18)/t8-,9+.
What are the key properties of (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 136585502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).