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

C20H19ClN2O3S2 — CID 39883812

IUPAC1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H19ClN2O3S2/c1-13(24)14-6-4-7-16(9-14)23-19-12-28(25,26)11-18(19)22-20(23)27-10-15-5-2-3-8-17(15)21/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyDLHHQDLIZGNHOJ-MOPGFXCFSA-N
MW434.97 g/mol
LogP3.82
Rot. Bonds4

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

1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone (PubChem CID 39883812) has the molecular formula C20H19ClN2O3S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)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-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
PubChem CID39883812
Molecular FormulaC20H19ClN2O3S2
Molecular Weight434.97 g/mol
Exact Mass434.05
IUPAC Name1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(N2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H19ClN2O3S2/c1-13(24)14-6-4-7-16(9-14)23-19-12-28(25,26)11-18(19)22-20(23)27-10-15-5-2-3-8-17(15)21/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1
InChIKeyDLHHQDLIZGNHOJ-MOPGFXCFSA-N
XLogP3.82
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)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,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883772
(3aS,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883771
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
1-[3-[(3aR,6aS)-2-[(4-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39883268
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
1-[3-[2-[(4-methoxyphenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 43839206
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
2-[[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 39883491
(3aS,6aR)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026634
(3aS,6aS)-2-[(2,6-dichlorophenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41026636
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-chlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883765
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)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-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone (CID 39883812) is 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)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-[(2-chlorophenyl)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-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone is CC(=O)c1cccc(N2C(SCc3ccccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
The InChIKey is DLHHQDLIZGNHOJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H19ClN2O3S2/c1-13(24)14-6-4-7-16(9-14)23-19-12-28(25,26)11-18(19)22-20(23)27-10-15-5-2-3-8-17(15)21/h2-9,18-19H,10-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone?
1-[3-[(3aR,6aS)-2-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone has a molecular weight of 434.97 g/mol, XLogP of 3.82, 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-[(2-chlorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 39883812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).