5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C21H17F3N4O3S — CID 154924447

IUPAC5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3ccc4sccc4c3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4OS.C2HF3O2/c1-11-17(15-4-6-20-9-14(15)10-21-11)18-22-19(24-23-18)13-2-3-16-12(8-13)5-7-25-16;3-2(4,5)1(6)7/h2-3,5,7-8,10,20H,4,6,9H2,1H3;(H,6,7)
InChIKeyDALMTAHXOMIWSM-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.60
Rot. Bonds2

About 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154924447) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154924447
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncc2c(c1-c1noc(-c3ccc4sccc4c3)n1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4OS.C2HF3O2/c1-11-17(15-4-6-20-9-14(15)10-21-11)18-22-19(24-23-18)13-2-3-16-12(8-13)5-7-25-16;3-2(4,5)1(6)7/h2-3,5,7-8,10,20H,4,6,9H2,1H3;(H,6,7)
InChIKeyDALMTAHXOMIWSM-UHFFFAOYSA-N
XLogP4.60
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154924447) is 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ncc2c(c1-c1noc(-c3ccc4sccc4c3)n1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is DALMTAHXOMIWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS.C2HF3O2/c1-11-17(15-4-6-20-9-14(15)10-21-11)18-22-19(24-23-18)13-2-3-16-12(8-13)5-7-25-16;3-2(4,5)1(6)7/h2-3,5,7-8,10,20H,4,6,9H2,1H3;(H,6,7).
What are the key properties of 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 462.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).