(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate

C16H15NO5S — CID 121256340

IUPAC(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate
SMILESCC(=O)OC1CCC2(SC(=O)c3ccccc3)C(=O)NC(=O)C12
InChIInChI=1S/C16H15NO5S/c1-9(18)22-11-7-8-16(12(11)13(19)17-15(16)21)23-14(20)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,19,21)
InChIKeyYUZAEMWRZAMLMG-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.30
Rot. Bonds3

About (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate

(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate (PubChem CID 121256340) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate.

Molecular Properties

Compound Name(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate
PubChem CID121256340
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate
SMILESCC(=O)OC1CCC2(SC(=O)c3ccccc3)C(=O)NC(=O)C12
InChIInChI=1S/C16H15NO5S/c1-9(18)22-11-7-8-16(12(11)13(19)17-15(16)21)23-14(20)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,19,21)
InChIKeyYUZAEMWRZAMLMG-UHFFFAOYSA-N
XLogP1.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate 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 (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate?
The IUPAC name of (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate (CID 121256340) is (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate.
What is the SMILES notation for (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate?
The canonical SMILES for (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate is CC(=O)OC1CCC2(SC(=O)c3ccccc3)C(=O)NC(=O)C12.
What is the InChIKey of (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate?
The InChIKey is YUZAEMWRZAMLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-9(18)22-11-7-8-16(12(11)13(19)17-15(16)21)23-14(20)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,19,21).
What are the key properties of (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate?
(3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate has a molecular weight of 333.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3a-benzoylsulfanyl-1,3-dioxo-4,5,6,6a-tetrahydrocyclopenta[c]pyrrol-6-yl) acetate is sourced from PubChem (CID 121256340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).