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

C19H17F3N2O4S — CID 4749567

IUPAC1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3cccc(C(F)(F)F)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H17F3N2O4S/c1-28-15-7-3-6-14(9-15)24-17-11-29(26,27)10-16(17)23(18(24)25)13-5-2-4-12(8-13)19(20,21)22/h2-9,16-17H,10-11H2,1H3
InChIKeyWBQKDYYUOJFETL-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.33
Rot. Bonds3

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

1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4749567) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4749567
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3cccc(C(F)(F)F)c3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H17F3N2O4S/c1-28-15-7-3-6-14(9-15)24-17-11-29(26,27)10-16(17)23(18(24)25)13-5-2-4-12(8-13)19(20,21)22/h2-9,16-17H,10-11H2,1H3
InChIKeyWBQKDYYUOJFETL-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.33
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 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4749567) is 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3cccc(C(F)(F)F)c3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is WBQKDYYUOJFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-28-15-7-3-6-14(9-15)24-17-11-29(26,27)10-16(17)23(18(24)25)13-5-2-4-12(8-13)19(20,21)22/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 426.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).