[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone

C19H21FN2O2S — CID 133110505

IUPAC[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(F)c(CN2CC[C@@H]3CN(C(=O)c4ccsc4)C[C@@H]32)c1
InChIInChI=1S/C19H21FN2O2S/c1-24-16-2-3-17(20)15(8-16)10-21-6-4-13-9-22(11-18(13)21)19(23)14-5-7-25-12-14/h2-3,5,7-8,12-13,18H,4,6,9-11H2,1H3/t13-,18+/m1/s1
InChIKeyXGKNORMLZYAONU-ACJLOTCBSA-N
MW360.45 g/mol
LogP3.24
Rot. Bonds4

About [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone

[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone (PubChem CID 133110505) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
PubChem CID133110505
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc(F)c(CN2CC[C@@H]3CN(C(=O)c4ccsc4)C[C@@H]32)c1
InChIInChI=1S/C19H21FN2O2S/c1-24-16-2-3-17(20)15(8-16)10-21-6-4-13-9-22(11-18(13)21)19(23)14-5-7-25-12-14/h2-3,5,7-8,12-13,18H,4,6,9-11H2,1H3/t13-,18+/m1/s1
InChIKeyXGKNORMLZYAONU-ACJLOTCBSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone (CID 133110505) is [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone is COc1ccc(F)c(CN2CC[C@@H]3CN(C(=O)c4ccsc4)C[C@@H]32)c1.
What is the InChIKey of [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
The InChIKey is XGKNORMLZYAONU-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-24-16-2-3-17(20)15(8-16)10-21-6-4-13-9-22(11-18(13)21)19(23)14-5-7-25-12-14/h2-3,5,7-8,12-13,18H,4,6,9-11H2,1H3/t13-,18+/m1/s1.
What are the key properties of [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone?
[(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone has a molecular weight of 360.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 133110505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).