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

C20H21N3O4S2 — CID 39884018

IUPAC(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3ccc([N+](=O)[O-])cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-4-14(2)18(9-13)22-19-12-29(26,27)11-17(19)21-20(22)28-10-15-5-7-16(8-6-15)23(24)25/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWBJLGGZYSVODGC-HKUYNNGSSA-N
MW431.54 g/mol
LogP3.49
Rot. Bonds4

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

(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (PubChem CID 39884018) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
PubChem CID39884018
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
SMILESCc1ccc(C)c(N2C(SCc3ccc([N+](=O)[O-])cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-4-14(2)18(9-13)22-19-12-29(26,27)11-17(19)21-20(22)28-10-15-5-7-16(8-6-15)23(24)25/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyWBJLGGZYSVODGC-HKUYNNGSSA-N
XLogP3.49
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The IUPAC name of (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide (CID 39884018) is (3aR,6aR)-3-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The canonical SMILES for (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is Cc1ccc(C)c(N2C(SCc3ccc([N+](=O)[O-])cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
The InChIKey is WBJLGGZYSVODGC-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13-3-4-14(2)18(9-13)22-19-12-29(26,27)11-17(19)21-20(22)28-10-15-5-7-16(8-6-15)23(24)25/h3-9,17,19H,10-12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide?
(3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide has a molecular weight of 431.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide is sourced from PubChem (CID 39884018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).