(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

C16H23FN2O2S — CID 154822885

IUPAC(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCc1cc(F)ccc1CN1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C16H23FN2O2S/c1-11-6-13(17)5-4-12(11)7-19-8-14-15(18(2)3)10-22(20,21)16(14)9-19/h4-6,14-16H,7-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyXPKAVZLPMUJQHC-XHSDSOJGSA-N
MW326.44 g/mol
LogP1.29
Rot. Bonds3

About (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (PubChem CID 154822885) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
PubChem CID154822885
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCc1cc(F)ccc1CN1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C16H23FN2O2S/c1-11-6-13(17)5-4-12(11)7-19-8-14-15(18(2)3)10-22(20,21)16(14)9-19/h4-6,14-16H,7-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyXPKAVZLPMUJQHC-XHSDSOJGSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 125255951
(3aR,6aR)-4-cyclopropylsulfonyl-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
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5-Benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
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N-[(3-fluoro-5-propan-2-ylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 129264265
1-[(1R,2R)-3-tert-butylsulfonyl-2-methyl-1-phenylpropyl]pyrrolidine
CID 15936774
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The IUPAC name of (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (CID 154822885) is (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-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-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The canonical SMILES for (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is Cc1cc(F)ccc1CN1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1.
What is the InChIKey of (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The InChIKey is XPKAVZLPMUJQHC-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-11-6-13(17)5-4-12(11)7-19-8-14-15(18(2)3)10-22(20,21)16(14)9-19/h4-6,14-16H,7-10H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
(3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine has a molecular weight of 326.44 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is sourced from PubChem (CID 154822885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).