(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

C19H18ClN3O4S2 — CID 39742123

IUPAC(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O4S2/c20-15-5-1-13(2-6-15)9-22-18-12-29(26,27)11-17(18)21-19(22)28-10-14-3-7-16(8-4-14)23(24)25/h1-8,17-18H,9-12H2/t17-,18-/m0/s1
InChIKeyXRCIDIDUFSYNLX-ROUUACIJSA-N
MW451.96 g/mol
LogP3.52
Rot. Bonds5

About (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide

(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39742123) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39742123
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESO=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN3O4S2/c20-15-5-1-13(2-6-15)9-22-18-12-29(26,27)11-17(18)21-19(22)28-10-14-3-7-16(8-4-14)23(24)25/h1-8,17-18H,9-12H2/t17-,18-/m0/s1
InChIKeyXRCIDIDUFSYNLX-ROUUACIJSA-N
XLogP3.52
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742125
(3aS,6aS)-2-[(4-bromophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39742148
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
2-[[(3aR,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 41063237
(3aS,6aR)-3-(3,4-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884005
(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884018
(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
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
(3aR,6aS)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-difluorophenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883017
3-(3,5-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839263
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39742123) is (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.
What is the SMILES notation for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is O=[N+]([O-])c1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is XRCIDIDUFSYNLX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c20-15-5-1-13(2-6-15)9-22-18-12-29(26,27)11-17(18)21-19(22)28-10-14-3-7-16(8-4-14)23(24)25/h1-8,17-18H,9-12H2/t17-,18-/m0/s1.
What are the key properties of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 451.96 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39742123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).