(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

C18H17N3O5S2 — CID 42589441

IUPAC(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H17N3O5S2/c1-26-17-8-7-13(21(22)23)9-14(17)20-16-11-28(24,25)10-15(16)19(18(20)27)12-5-3-2-4-6-12/h2-9,15-16H,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyUQOVSKOAXRVIDU-JKSUJKDBSA-N
MW419.48 g/mol
LogP2.38
Rot. Bonds4

About (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione

(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (PubChem CID 42589441) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
PubChem CID42589441
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H17N3O5S2/c1-26-17-8-7-13(21(22)23)9-14(17)20-16-11-28(24,25)10-15(16)19(18(20)27)12-5-3-2-4-6-12/h2-9,15-16H,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyUQOVSKOAXRVIDU-JKSUJKDBSA-N
XLogP2.38
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3-(2-methylphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589431
(3aS,6aR)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589417
(3aS,6aR)-3-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1303919
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(3aS,6aR)-3-(4-fluorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6979920
(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6553797
(3aS,6aR)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6554619
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
(3aR,6aR)-1-ethyl-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064708
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3316268
5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2941826

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione (CID 42589441) is (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is COc1ccc([N+](=O)[O-])cc1N1C(=S)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
The InChIKey is UQOVSKOAXRVIDU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-26-17-8-7-13(21(22)23)9-14(17)20-16-11-28(24,25)10-15(16)19(18(20)27)12-5-3-2-4-6-12/h2-9,15-16H,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione?
(3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione has a molecular weight of 419.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(2-methoxy-5-nitrophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 42589441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).