1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone

C31H34ClFN4O4S — CID 170279546

IUPAC1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone
SMILESCC(=O)C1=CC2C(N=C(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)CO5)C[C@@H]3C)N2C[C@@H]2CCO2)S1
InChIInChI=1S/C31H34ClFN4O4S/c1-18-14-36(24-4-3-5-26-30(24)41-27(17-40-26)22-7-6-20(32)12-23(22)33)10-9-35(18)16-29-34-31-25(13-28(42-31)19(2)38)37(29)15-21-8-11-39-21/h3-7,12-13,18,21,25,27,31H,8-11,14-17H2,1-2H3/t18-,21-,25?,27?,31?/m0/s1
InChIKeyGOIWENLTUKAKFI-ORDYZTODSA-N
MW613.16 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone

1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone (PubChem CID 170279546) has the molecular formula C31H34ClFN4O4S and a molecular weight of 613.16 g/mol. Its IUPAC name is 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone
PubChem CID170279546
Molecular FormulaC31H34ClFN4O4S
Molecular Weight613.16 g/mol
Exact Mass612.20
IUPAC Name1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone
SMILESCC(=O)C1=CC2C(N=C(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)CO5)C[C@@H]3C)N2C[C@@H]2CCO2)S1
InChIInChI=1S/C31H34ClFN4O4S/c1-18-14-36(24-4-3-5-26-30(24)41-27(17-40-26)22-7-6-20(32)12-23(22)33)10-9-35(18)16-29-34-31-25(13-28(42-31)19(2)38)37(29)15-21-8-11-39-21/h3-7,12-13,18,21,25,27,31H,8-11,14-17H2,1-2H3/t18-,21-,25?,27?,31?/m0/s1
InChIKeyGOIWENLTUKAKFI-ORDYZTODSA-N
XLogP4.92
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone (CID 170279546) is 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone is CC(=O)C1=CC2C(N=C(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)CO5)C[C@@H]3C)N2C[C@@H]2CCO2)S1.
What is the InChIKey of 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone?
The InChIKey is GOIWENLTUKAKFI-ORDYZTODSA-N. The full InChI is InChI=1S/C31H34ClFN4O4S/c1-18-14-36(24-4-3-5-26-30(24)41-27(17-40-26)22-7-6-20(32)12-23(22)33)10-9-35(18)16-29-34-31-25(13-28(42-31)19(2)38)37(29)15-21-8-11-39-21/h3-7,12-13,18,21,25,27,31H,8-11,14-17H2,1-2H3/t18-,21-,25?,27?,31?/m0/s1.
What are the key properties of 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone?
1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone has a molecular weight of 613.16 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-3a,6a-dihydrothieno[2,3-d]imidazol-5-yl]ethanone is sourced from PubChem (CID 170279546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).