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

C18H17FN2O4S — CID 4750068

IUPAC1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-4-2-3-14(9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3
InChIKeyDDOAROMVAKVHRZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.45
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 4750068) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID4750068
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C18H17FN2O4S/c1-25-15-4-2-3-14(9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3
InChIKeyDDOAROMVAKVHRZ-UHFFFAOYSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.45
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-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 4750068) is 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3ccc(F)cc3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is DDOAROMVAKVHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-15-4-2-3-14(9-15)21-17-11-26(23,24)10-16(17)20(18(21)22)13-7-5-12(19)6-8-13/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 376.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 4750068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).