2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C19H13F6N3S2 — CID 122536892

IUPAC2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F6N3S2/c1-3-29-14-11-5-4-9(18(20,21)22)7-13(11)30-15(14)17-27-12-6-10(19(23,24)25)8-26-16(12)28(17)2/h4-8H,3H2,1-2H3
InChIKeyPKYKKVURVYCFTG-UHFFFAOYSA-N
MW461.46 g/mol
LogP7.00
Rot. Bonds3

About 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 122536892) has the molecular formula C19H13F6N3S2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID122536892
Molecular FormulaC19H13F6N3S2
Molecular Weight461.46 g/mol
Exact Mass461.05
IUPAC Name2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F6N3S2/c1-3-29-14-11-5-4-9(18(20,21)22)7-13(11)30-15(14)17-27-12-6-10(19(23,24)25)8-26-16(12)28(17)2/h4-8H,3H2,1-2H3
InChIKeyPKYKKVURVYCFTG-UHFFFAOYSA-N
XLogP7.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 122536892) is 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is PKYKKVURVYCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3S2/c1-3-29-14-11-5-4-9(18(20,21)22)7-13(11)30-15(14)17-27-12-6-10(19(23,24)25)8-26-16(12)28(17)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 461.46 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 122536892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).