(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C20H21NO2S — CID 157019842

IUPAC(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@H]21
InChIInChI=1S/C20H21NO2S/c22-24(23)8-7-16-12-21(13-20(16)24)11-14-5-6-19-17(9-14)10-15-3-1-2-4-18(15)19/h1-6,9,16,20H,7-8,10-13H2/t16-,20+/m0/s1
InChIKeyROIQJTXSISMWFU-OXJNMPFZSA-N
MW339.46 g/mol
LogP2.88
Rot. Bonds2

About (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 157019842) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID157019842
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESO=S1(=O)CC[C@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@H]21
InChIInChI=1S/C20H21NO2S/c22-24(23)8-7-16-12-21(13-20(16)24)11-14-5-6-19-17(9-14)10-15-3-1-2-4-18(15)19/h1-6,9,16,20H,7-8,10-13H2/t16-,20+/m0/s1
InChIKeyROIQJTXSISMWFU-OXJNMPFZSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide 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)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 157019842) is (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is O=S1(=O)CC[C@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@H]21.
What is the InChIKey of (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is ROIQJTXSISMWFU-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-24(23)8-7-16-12-21(13-20(16)24)11-14-5-6-19-17(9-14)10-15-3-1-2-4-18(15)19/h1-6,9,16,20H,7-8,10-13H2/t16-,20+/m0/s1.
What are the key properties of (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 339.46 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 157019842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).