(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C17H14BrN3O5S — CID 40817652

IUPAC(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2/t15-,16+/m0/s1
InChIKeyNVFQIQURFRXYMC-JKSUJKDBSA-N
MW452.29 g/mol
LogP2.97
Rot. Bonds3

About (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 40817652) has the molecular formula C17H14BrN3O5S and a molecular weight of 452.29 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID40817652
Molecular FormulaC17H14BrN3O5S
Molecular Weight452.29 g/mol
Exact Mass450.98
IUPAC Name(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2/t15-,16+/m0/s1
InChIKeyNVFQIQURFRXYMC-JKSUJKDBSA-N
XLogP2.97
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749551
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196304
(3aS,6aR)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589417
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888004
(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40836305
(3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589431
3-(4-bromophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2945564
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 40817652) is (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1.
What is the InChIKey of (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is NVFQIQURFRXYMC-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H14BrN3O5S/c18-11-1-3-12(4-2-11)19-15-9-27(25,26)10-16(15)20(17(19)22)13-5-7-14(8-6-13)21(23)24/h1-8,15-16H,9-10H2/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 452.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 40817652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).