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

C17H14Cl2N2O3S — CID 2919558

IUPAC3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O3S/c18-13-7-6-12(8-14(13)19)21-16-10-25(23,24)9-15(16)20(17(21)22)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2
InChIKeyBWXCMXVTUBRITQ-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.61
Rot. Bonds2

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

3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 2919558) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID2919558
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESO=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O3S/c18-13-7-6-12(8-14(13)19)21-16-10-25(23,24)9-15(16)20(17(21)22)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2
InChIKeyBWXCMXVTUBRITQ-UHFFFAOYSA-N
XLogP3.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 2919558) is 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is BWXCMXVTUBRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c18-13-7-6-12(8-14(13)19)21-16-10-25(23,24)9-15(16)20(17(21)22)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2.
What are the key properties of 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 397.28 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 2919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).