(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

C17H19FN2O2S — CID 166274695

IUPAC(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESN[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccc4ccccc4c3F)C[C@@H]12
InChIInChI=1S/C17H19FN2O2S/c18-17-12(6-5-11-3-1-2-4-13(11)17)7-20-8-14-15(19)10-23(21,22)16(14)9-20/h1-6,14-16H,7-10,19H2/t14-,15+,16-/m0/s1
InChIKeyYXTKFJOQXYOTOH-XHSDSOJGSA-N
MW334.42 g/mol
LogP1.53
Rot. Bonds2

About (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (PubChem CID 166274695) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
PubChem CID166274695
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESN[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccc4ccccc4c3F)C[C@@H]12
InChIInChI=1S/C17H19FN2O2S/c18-17-12(6-5-11-3-1-2-4-13(11)17)7-20-8-14-15(19)10-23(21,22)16(14)9-20/h1-6,14-16H,7-10,19H2/t14-,15+,16-/m0/s1
InChIKeyYXTKFJOQXYOTOH-XHSDSOJGSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

(R)-N-((6-fluoro-1-methylnaphthalen-2-yl)methyl)-N-(pyrrolidin-3-yl)methanesulfonamide
CID 44610722
(3S)-N-(naphthalen-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 28332606
N-ethyl-1-(4-fluoronaphthalen-1-yl)-2-methylsulfonylethanamine
CID 64137485
N-[1-(4-fluoronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine
CID 64139741
(1,1-Dioxothiolan-3-yl)-(4-fluoronaphthalen-1-yl)methanamine
CID 64906194
1-(1,1-dioxothiolan-3-yl)-1-(4-fluoronaphthalen-1-yl)-N-methylmethanamine
CID 64906195
N-ethyl-1-(4-fluoronaphthalen-1-yl)-2-methylsulfonylpropan-1-amine
CID 104518881
1-(4-fluoronaphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 105602427
rel-(3S,3aS,6aR)-5-(4-fluoro-2-methylbenzyl)-N,N-dimethylhexahydro-2H-thieno[2,3-c]pyrrol-3-amine 1,1-dioxide
CID 154822885
rac-(1S,3aS,6aR)-2-[(2-fluorobenzyl)sulfonyl]-1-phenyloctahydropyrrolo[3,4-c]pyrrole hydrochloride
CID 168061681
N-(naphthalen-2-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43177537
3-[(Naphthylmethyl)amino]thiolane-1,1-dione
CID 43177540

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The IUPAC name of (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (CID 166274695) is (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.
What is the SMILES notation for (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The canonical SMILES for (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccc4ccccc4c3F)C[C@@H]12.
What is the InChIKey of (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The InChIKey is YXTKFJOQXYOTOH-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c18-17-12(6-5-11-3-1-2-4-13(11)17)7-20-8-14-15(19)10-23(21,22)16(14)9-20/h1-6,14-16H,7-10,19H2/t14-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
(3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine has a molecular weight of 334.42 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-[(1-fluoronaphthalen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is sourced from PubChem (CID 166274695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).