1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one

C20H20F3N5OS — CID 137380193

IUPAC1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(CC)c(=O)n2C
InChIInChI=1S/C20H20F3N5OS/c1-5-28-15-8-12(16(30-6-2)9-14(15)26(3)19(28)29)17-25-13-7-11(20(21,22)23)10-24-18(13)27(17)4/h7-10H,5-6H2,1-4H3
InChIKeyZRSXZGBKYZEYNW-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.44
Rot. Bonds4

About 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one

1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (PubChem CID 137380193) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
PubChem CID137380193
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
SMILESCCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(CC)c(=O)n2C
InChIInChI=1S/C20H20F3N5OS/c1-5-28-15-8-12(16(30-6-2)9-14(15)26(3)19(28)29)17-25-13-7-11(20(21,22)23)10-24-18(13)27(17)4/h7-10H,5-6H2,1-4H3
InChIKeyZRSXZGBKYZEYNW-UHFFFAOYSA-N
XLogP4.44
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112
N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
CID 142513307
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
3-methyl-2-(3-methylsulfanyl-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600646
2-(2-fluorophenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 67981840
3-methyl-2-(3-propoxy-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66663269

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (CID 137380193) is 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is CCSc1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(CC)c(=O)n2C.
What is the InChIKey of 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
The InChIKey is ZRSXZGBKYZEYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-5-28-15-8-12(16(30-6-2)9-14(15)26(3)19(28)29)17-25-13-7-11(20(21,22)23)10-24-18(13)27(17)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?
1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one has a molecular weight of 435.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is sourced from PubChem (CID 137380193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).