[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone

C14H16N2O4S — CID 176801932

IUPAC[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone
SMILESO=C(N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1)N1OC1c1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-14(16-13(20-16)10-4-2-1-3-5-10)15-8-11-6-7-21(18,19)12(11)9-15/h1-5,11-13H,6-9H2/t11-,12+,13?,16?/m0/s1
InChIKeyNLTVXIIVIQLPNW-BEBLISSESA-N
MW308.36 g/mol
LogP1.17
Rot. Bonds1

About [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone

[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone (PubChem CID 176801932) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone
PubChem CID176801932
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone
SMILESO=C(N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1)N1OC1c1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-14(16-13(20-16)10-4-2-1-3-5-10)15-8-11-6-7-21(18,19)12(11)9-15/h1-5,11-13H,6-9H2/t11-,12+,13?,16?/m0/s1
InChIKeyNLTVXIIVIQLPNW-BEBLISSESA-N
XLogP1.17
TPSA69.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone (CID 176801932) is [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone is O=C(N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1)N1OC1c1ccccc1.
What is the InChIKey of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone?
The InChIKey is NLTVXIIVIQLPNW-BEBLISSESA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(16-13(20-16)10-4-2-1-3-5-10)15-8-11-6-7-21(18,19)12(11)9-15/h1-5,11-13H,6-9H2/t11-,12+,13?,16?/m0/s1.
What are the key properties of [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone?
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone is sourced from PubChem (CID 176801932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).