(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C22H19ClN2O2S2 — CID 40921469

IUPAC(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1cccc3ccccc13)N2c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O2S2/c23-17-8-10-18(11-9-17)25-21-14-29(26,27)13-20(21)24-22(25)28-12-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,20-21H,12-14H2/t20-,21-/m1/s1
InChIKeyIUUISDBAXDFPHJ-NHCUHLMSSA-N
MW442.99 g/mol
LogP4.77
Rot. Bonds3

About (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 40921469) has the molecular formula C22H19ClN2O2S2 and a molecular weight of 442.99 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID40921469
Molecular FormulaC22H19ClN2O2S2
Molecular Weight442.99 g/mol
Exact Mass442.06
IUPAC Name(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1cccc3ccccc13)N2c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O2S2/c23-17-8-10-18(11-9-17)25-21-14-29(26,27)13-20(21)24-22(25)28-12-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,20-21H,12-14H2/t20-,21-/m1/s1
InChIKeyIUUISDBAXDFPHJ-NHCUHLMSSA-N
XLogP4.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-3-(4-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884342
(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
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
(3aS,6aS)-3-(3,5-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884372
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523
3-(3-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839450
(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,6aS)-2-[(2-methylphenyl)methylsulfanyl]-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884320
(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
(3aS,6aR)-2-[(3-chlorophenyl)methylsulfanyl]-3-(3,5-dichlorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884313

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 40921469) is (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=S1(=O)C[C@@H]2[C@@H](C1)N=C(SCc1cccc3ccccc13)N2c1ccc(Cl)cc1.
What is the InChIKey of (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is IUUISDBAXDFPHJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H19ClN2O2S2/c23-17-8-10-18(11-9-17)25-21-14-29(26,27)13-20(21)24-22(25)28-12-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,20-21H,12-14H2/t20-,21-/m1/s1.
What are the key properties of (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 442.99 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 40921469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).