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

C21H18F3N3OS2 — CID 122648580

IUPAC2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccccc2)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C21H18F3N3OS2/c1-4-29-15-11-14(12-8-6-5-7-9-12)30-18(15)19-25-13-10-16(21(22,23)24)26(2)20(28)17(13)27(19)3/h5-11H,4H2,1-3H3
InChIKeyJLTPTXRCTNVPAA-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.80
Rot. Bonds4

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

2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122648580) has the molecular formula C21H18F3N3OS2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122648580
Molecular FormulaC21H18F3N3OS2
Molecular Weight449.52 g/mol
Exact Mass449.08
IUPAC Name2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccccc2)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C21H18F3N3OS2/c1-4-29-15-11-14(12-8-6-5-7-9-12)30-18(15)19-25-13-10-16(21(22,23)24)26(2)20(28)17(13)27(19)3/h5-11H,4H2,1-3H3
InChIKeyJLTPTXRCTNVPAA-UHFFFAOYSA-N
XLogP5.80
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one with MolForge

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Related Compounds

Emd 66684
CID 187067
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CID 650090
3-Benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione
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3-Benzyl-7-propyl-8-thiophen-2-ylpurine-2,6-dione
CID 3508744
7-Benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione
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3-Benzyl-1-ethyl-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
CID 46233347
8-[(2,6-Difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione
CID 46233379
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(4-(thiophen-2-yl)phenyl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54587525
3-Benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione
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2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 137650274
3-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]thiophene-2-carbonitrile
CID 9908341
7-(4-fluorobenzyl)-1,3-dimethyl-8-[(2-thienylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 4874754

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122648580) is 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(-c2ccccc2)sc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is JLTPTXRCTNVPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS2/c1-4-29-15-11-14(12-8-6-5-7-9-12)30-18(15)19-25-13-10-16(21(22,23)24)26(2)20(28)17(13)27(19)3/h5-11H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 449.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-5-phenylthiophen-2-yl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122648580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).