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

C20H20N2O3S — CID 22424389

IUPAC1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccccc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-15-8-10-16(11-9-15)12-21-18-13-26(24,25)14-19(18)22(20(21)23)17-6-4-3-5-7-17/h2-11,18-19H,1,12-14H2
InChIKeyDVZZUCXMOCZJKQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.94
Rot. Bonds4

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

1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 22424389) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID22424389
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESC=Cc1ccc(CN2C(=O)N(c3ccccc3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-15-8-10-16(11-9-15)12-21-18-13-26(24,25)14-19(18)22(20(21)23)17-6-4-3-5-7-17/h2-11,18-19H,1,12-14H2
InChIKeyDVZZUCXMOCZJKQ-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.94
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 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 22424389) is 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is C=Cc1ccc(CN2C(=O)N(c3ccccc3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is DVZZUCXMOCZJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-15-8-10-16(11-9-15)12-21-18-13-26(24,25)14-19(18)22(20(21)23)17-6-4-3-5-7-17/h2-11,18-19H,1,12-14H2.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 368.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 22424389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).