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

C18H17N3O6S — CID 4749616

IUPAC3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17N3O6S/c1-27-15-7-3-5-13(9-15)20-17-11-28(25,26)10-16(17)19(18(20)22)12-4-2-6-14(8-12)21(23)24/h2-9,16-17H,10-11H2,1H3
InChIKeyKYJIKTKWAURKAV-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.22
Rot. Bonds4

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

3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4749616) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4749616
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17N3O6S/c1-27-15-7-3-5-13(9-15)20-17-11-28(25,26)10-16(17)19(18(20)22)12-4-2-6-14(8-12)21(23)24/h2-9,16-17H,10-11H2,1H3
InChIKeyKYJIKTKWAURKAV-UHFFFAOYSA-N
XLogP2.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4749616) is 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3cccc([N+](=O)[O-])c3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is KYJIKTKWAURKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-27-15-7-3-5-13(9-15)20-17-11-28(25,26)10-16(17)19(18(20)22)12-4-2-6-14(8-12)21(23)24/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 403.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4749616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).