2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C15H13F3IN3O3S2 — CID 122640411

IUPAC2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(I)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C15H13F3IN3O3S2/c1-4-27(24,25)8-6-10(19)26-12(8)13-20-7-5-9(15(16,17)18)21(2)14(23)11(7)22(13)3/h5-6H,4H2,1-3H3
InChIKeyHZDFRHWOKXMQLV-UHFFFAOYSA-N
MW531.32 g/mol
LogP3.42
Rot. Bonds3

About 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122640411) has the molecular formula C15H13F3IN3O3S2 and a molecular weight of 531.32 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122640411
Molecular FormulaC15H13F3IN3O3S2
Molecular Weight531.32 g/mol
Exact Mass530.94
IUPAC Name2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(I)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C15H13F3IN3O3S2/c1-4-27(24,25)8-6-10(19)26-12(8)13-20-7-5-9(15(16,17)18)21(2)14(23)11(7)22(13)3/h5-6H,4H2,1-3H3
InChIKeyHZDFRHWOKXMQLV-UHFFFAOYSA-N
XLogP3.42
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122640411) is 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(I)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is HZDFRHWOKXMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3IN3O3S2/c1-4-27(24,25)8-6-10(19)26-12(8)13-20-7-5-9(15(16,17)18)21(2)14(23)11(7)22(13)3/h5-6H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 531.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-iodothiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122640411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).