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

C19H16F3N3S2 — CID 130380486

IUPAC2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C)ccc12
InChIInChI=1S/C19H16F3N3S2/c1-4-26-16-11-6-5-10(2)7-14(11)27-17(16)18-24-12-8-15(19(20,21)22)23-9-13(12)25(18)3/h5-9H,4H2,1-3H3
InChIKeyFTQOOLXEVPBYLX-UHFFFAOYSA-N
MW407.49 g/mol
LogP6.29
Rot. Bonds3

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

2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 130380486) has the molecular formula C19H16F3N3S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID130380486
Molecular FormulaC19H16F3N3S2
Molecular Weight407.49 g/mol
Exact Mass407.07
IUPAC Name2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C)ccc12
InChIInChI=1S/C19H16F3N3S2/c1-4-26-16-11-6-5-10(2)7-14(11)27-17(16)18-24-12-8-15(19(20,21)22)23-9-13(12)25(18)3/h5-9H,4H2,1-3H3
InChIKeyFTQOOLXEVPBYLX-UHFFFAOYSA-N
XLogP6.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.29
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-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 130380486) is 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCSc1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C)ccc12.
What is the InChIKey of 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is FTQOOLXEVPBYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3S2/c1-4-26-16-11-6-5-10(2)7-14(11)27-17(16)18-24-12-8-15(19(20,21)22)23-9-13(12)25(18)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-(3-ethylsulfanyl-6-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 407.49 g/mol, XLogP of 6.29, 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-methyl-1-benzothiophen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 130380486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).