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

C30H29F3N8S4 — CID 160561559

IUPAC2-(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
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)cnc2n1C.CCSc1cc(C)cnc1-c1nc2cc(S)cnc2n1C
InChIInChI=1S/C15H13F3N4S2.C15H16N4S2/c1-3-24-11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(23)7-20-13(10)22(14)2;1-4-21-12-5-9(2)7-16-13(12)15-18-11-6-10(20)8-17-14(11)19(15)3/h4-7,23H,3H2,1-2H3;5-8,20H,4H2,1-3H3
InChIKeyQZJMOEIVECHZOA-UHFFFAOYSA-N
MW686.88 g/mol
LogP8.19
Rot. Bonds6

About 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

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 (PubChem CID 160561559) has the molecular formula C30H29F3N8S4 and a molecular weight of 686.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160561559
Molecular FormulaC30H29F3N8S4
Molecular Weight686.88 g/mol
Exact Mass686.14
IUPAC Name2-(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
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)cnc2n1C.CCSc1cc(C)cnc1-c1nc2cc(S)cnc2n1C
InChIInChI=1S/C15H13F3N4S2.C15H16N4S2/c1-3-24-11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(23)7-20-13(10)22(14)2;1-4-21-12-5-9(2)7-16-13(12)15-18-11-6-10(20)8-17-14(11)19(15)3/h4-7,23H,3H2,1-2H3;5-8,20H,4H2,1-3H3
InChIKeyQZJMOEIVECHZOA-UHFFFAOYSA-N
XLogP8.19
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691028
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-imidazo[4,5-c]pyridin-4-one
CID 145063627
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 90275810
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307
1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137380193
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
CID 162612422
N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
CID 162598679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)cnc2n1C.CCSc1cc(C)cnc1-c1nc2cc(S)cnc2n1C.
What is the InChIKey of 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?
The InChIKey is QZJMOEIVECHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4S2.C15H16N4S2/c1-3-24-11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(23)7-20-13(10)22(14)2;1-4-21-12-5-9(2)7-16-13(12)15-18-11-6-10(20)8-17-14(11)19(15)3/h4-7,23H,3H2,1-2H3;5-8,20H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 686.88 g/mol, XLogP of 8.19, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160561559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).