1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone

C20H18BrFN2O3S2 — CID 39884248

IUPAC1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H18BrFN2O3S2/c1-12(25)13-3-2-4-16(7-13)24-19-11-29(26,27)10-18(19)23-20(24)28-9-14-5-6-15(21)8-17(14)22/h2-8,18-19H,9-11H2,1H3/t18-,19+/m1/s1
InChIKeyATKROOQGNWAPKC-MOPGFXCFSA-N
MW497.41 g/mol
LogP4.07
Rot. Bonds4

About 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone

1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone (PubChem CID 39884248) has the molecular formula C20H18BrFN2O3S2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
PubChem CID39884248
Molecular FormulaC20H18BrFN2O3S2
Molecular Weight497.41 g/mol
Exact Mass495.99
IUPAC Name1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H18BrFN2O3S2/c1-12(25)13-3-2-4-16(7-13)24-19-11-29(26,27)10-18(19)23-20(24)28-9-14-5-6-15(21)8-17(14)22/h2-8,18-19H,9-11H2,1H3/t18-,19+/m1/s1
InChIKeyATKROOQGNWAPKC-MOPGFXCFSA-N
XLogP4.07
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone with MolForge

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Related Compounds

(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884251
(3aR,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884230
1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39883812
1-[3-[(3aR,6aS)-2-[(3-methylphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39884541
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2-fluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839561
(3aS,6aR)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742150
1-[3-[2-[(4-methoxyphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 43839206
(3aS,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884239
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839564
(3aS,6aR)-3-(3-bromophenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41062440
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884322
2-[[(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41026865

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone (CID 39884248) is 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone is CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
The InChIKey is ATKROOQGNWAPKC-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S2/c1-12(25)13-3-2-4-16(7-13)24-19-11-29(26,27)10-18(19)23-20(24)28-9-14-5-6-15(21)8-17(14)22/h2-8,18-19H,9-11H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone has a molecular weight of 497.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 39884248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).