1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone

C25H28FNO2S — CID 88898492

IUPAC1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone
SMILESCNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1F
InChIInChI=1S/C25H28FNO2S/c1-14-11-22(29-6)24(18-7-8-19(21(26)12-18)15(2)13-27-5)23(16(14)3)20-9-10-30-25(20)17(4)28/h7-12,15,27H,13H2,1-6H3/t15-/m0/s1
InChIKeyUTMFEUOASFRUEO-HNNXBMFYSA-N
MW425.57 g/mol
LogP6.37
Rot. Bonds7

About 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone

1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone (PubChem CID 88898492) has the molecular formula C25H28FNO2S and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone
PubChem CID88898492
Molecular FormulaC25H28FNO2S
Molecular Weight425.57 g/mol
Exact Mass425.18
IUPAC Name1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone
SMILESCNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1F
InChIInChI=1S/C25H28FNO2S/c1-14-11-22(29-6)24(18-7-8-19(21(26)12-18)15(2)13-27-5)23(16(14)3)20-9-10-30-25(20)17(4)28/h7-12,15,27H,13H2,1-6H3/t15-/m0/s1
InChIKeyUTMFEUOASFRUEO-HNNXBMFYSA-N
XLogP6.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone (CID 88898492) is 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone is CNC[C@H](C)c1ccc(-c2c(OC)cc(C)c(C)c2-c2ccsc2C(C)=O)cc1F.
What is the InChIKey of 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone?
The InChIKey is UTMFEUOASFRUEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28FNO2S/c1-14-11-22(29-6)24(18-7-8-19(21(26)12-18)15(2)13-27-5)23(16(14)3)20-9-10-30-25(20)17(4)28/h7-12,15,27H,13H2,1-6H3/t15-/m0/s1.
What are the key properties of 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone?
1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone has a molecular weight of 425.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-fluoro-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]-3-methoxy-5,6-dimethylphenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 88898492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).