benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate

C15H16N2O4S — CID 178194682

IUPACbenzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate
SMILESN#C[C@@]12CN(C(=O)OCc3ccccc3)C[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C15H16N2O4S/c16-9-15-10-17(6-13(15)8-22(19,20)11-15)14(18)21-7-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2/t13-,15-/m0/s1
InChIKeyMAEDJEKDFAYHRM-ZFWWWQNUSA-N
MW320.37 g/mol
LogP1.19
Rot. Bonds2

About benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate

benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 178194682) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate
PubChem CID178194682
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namebenzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate
SMILESN#C[C@@]12CN(C(=O)OCc3ccccc3)C[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C15H16N2O4S/c16-9-15-10-17(6-13(15)8-22(19,20)11-15)14(18)21-7-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2/t13-,15-/m0/s1
InChIKeyMAEDJEKDFAYHRM-ZFWWWQNUSA-N
XLogP1.19
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

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benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate (CID 178194682) is benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate is N#C[C@@]12CN(C(=O)OCc3ccccc3)C[C@H]1CS(=O)(=O)C2.
What is the InChIKey of benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is MAEDJEKDFAYHRM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H16N2O4S/c16-9-15-10-17(6-13(15)8-22(19,20)11-15)14(18)21-7-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2/t13-,15-/m0/s1.
What are the key properties of benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate?
benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aS)-3a-cyano-2,2-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 178194682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).