(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C19H16Cl2N2O4S2 — CID 41058183

IUPAC(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1
InChIInChI=1S/C19H16Cl2N2O4S2/c20-12-2-1-11(14(21)5-12)7-28-19-22-15-8-29(24,25)9-16(15)23(19)13-3-4-17-18(6-13)27-10-26-17/h1-6,15-16H,7-10H2/t15-,16-/m0/s1
InChIKeyOWMFFNSRAJIZRW-HOTGVXAUSA-N
MW471.39 g/mol
LogP4.00
Rot. Bonds3

About (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 41058183) has the molecular formula C19H16Cl2N2O4S2 and a molecular weight of 471.39 g/mol. Its IUPAC name is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID41058183
Molecular FormulaC19H16Cl2N2O4S2
Molecular Weight471.39 g/mol
Exact Mass469.99
IUPAC Name(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1
InChIInChI=1S/C19H16Cl2N2O4S2/c20-12-2-1-11(14(21)5-12)7-28-19-22-15-8-29(24,25)9-16(15)23(19)13-3-4-17-18(6-13)27-10-26-17/h1-6,15-16H,7-10H2/t15-,16-/m0/s1
InChIKeyOWMFFNSRAJIZRW-HOTGVXAUSA-N
XLogP4.00
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide with MolForge

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Related Compounds

(3aS,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921366
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(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
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40806118
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921506
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 94855416
(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
(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
3-(3,5-dichlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839531
(3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883743

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 41058183) is (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)cc3Cl)N(c3ccc4c(c3)OCO4)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is OWMFFNSRAJIZRW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S2/c20-12-2-1-11(14(21)5-12)7-28-19-22-15-8-29(24,25)9-16(15)23(19)13-3-4-17-18(6-13)27-10-26-17/h1-6,15-16H,7-10H2/t15-,16-/m0/s1.
What are the key properties of (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 471.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 41058183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).