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

C18H16Cl2N2O4S — CID 2920707

IUPAC3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H16Cl2N2O4S/c1-26-13-4-2-3-11(7-13)21-16-9-27(24,25)10-17(16)22(18(21)23)12-5-6-14(19)15(20)8-12/h2-8,16-17H,9-10H2,1H3
InChIKeyUPTKTRUCQNJEQM-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.61
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2920707) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2920707
Molecular FormulaC18H16Cl2N2O4S
Molecular Weight427.31 g/mol
Exact Mass426.02
IUPAC Name3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H16Cl2N2O4S/c1-26-13-4-2-3-11(7-13)21-16-9-27(24,25)10-17(16)22(18(21)23)12-5-6-14(19)15(20)8-12/h2-8,16-17H,9-10H2,1H3
InChIKeyUPTKTRUCQNJEQM-UHFFFAOYSA-N
XLogP3.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2920707) is 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3ccc(Cl)c(Cl)c3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UPTKTRUCQNJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-26-13-4-2-3-11(7-13)21-16-9-27(24,25)10-17(16)22(18(21)23)12-5-6-14(19)15(20)8-12/h2-8,16-17H,9-10H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 427.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2920707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).