2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid

C25H18F3N3O2S2 — CID 90726712

IUPAC2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1c(C(Sc2ccc3scc(CC(=O)O)c3c2)c2ccnc3nc[nH]c23)cccc1C(F)(F)F
InChIInChI=1S/C25H18F3N3O2S2/c1-13-16(3-2-4-19(13)25(26,27)28)23(17-7-8-29-24-22(17)30-12-31-24)35-15-5-6-20-18(10-15)14(11-34-20)9-21(32)33/h2-8,10-12,23H,9H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyULSHAXLTKAHRJL-UHFFFAOYSA-N
MW513.57 g/mol
LogP7.01
Rot. Bonds6

About 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid

2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 90726712) has the molecular formula C25H18F3N3O2S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid
PubChem CID90726712
Molecular FormulaC25H18F3N3O2S2
Molecular Weight513.57 g/mol
Exact Mass513.08
IUPAC Name2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1c(C(Sc2ccc3scc(CC(=O)O)c3c2)c2ccnc3nc[nH]c23)cccc1C(F)(F)F
InChIInChI=1S/C25H18F3N3O2S2/c1-13-16(3-2-4-19(13)25(26,27)28)23(17-7-8-29-24-22(17)30-12-31-24)35-15-5-6-20-18(10-15)14(11-34-20)9-21(32)33/h2-8,10-12,23H,9H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyULSHAXLTKAHRJL-UHFFFAOYSA-N
XLogP7.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid (CID 90726712) is 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid is Cc1c(C(Sc2ccc3scc(CC(=O)O)c3c2)c2ccnc3nc[nH]c23)cccc1C(F)(F)F.
What is the InChIKey of 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ULSHAXLTKAHRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2S2/c1-13-16(3-2-4-19(13)25(26,27)28)23(17-7-8-29-24-22(17)30-12-31-24)35-15-5-6-20-18(10-15)14(11-34-20)9-21(32)33/h2-8,10-12,23H,9H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid?
2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 513.57 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 90726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).