3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one

C22H19N5O3S — CID 44513256

IUPAC3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc(Cn3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIInChI=1S/C22H19N5O3S/c1-29-8-9-30-17-12-16-11-15(4-5-18(16)23-13-17)14-27-21-19(24-25-27)6-7-26(22(21)28)20-3-2-10-31-20/h2-7,10-13H,8-9,14H2,1H3
InChIKeyFDSDLKQVKLJTNN-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.27
Rot. Bonds7

About 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one

3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one (PubChem CID 44513256) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
PubChem CID44513256
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc(Cn3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIInChI=1S/C22H19N5O3S/c1-29-8-9-30-17-12-16-11-15(4-5-18(16)23-13-17)14-27-21-19(24-25-27)6-7-26(22(21)28)20-3-2-10-31-20/h2-7,10-13H,8-9,14H2,1H3
InChIKeyFDSDLKQVKLJTNN-UHFFFAOYSA-N
XLogP3.27
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one (CID 44513256) is 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one is COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1.
What is the InChIKey of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The InChIKey is FDSDLKQVKLJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-29-8-9-30-17-12-16-11-15(4-5-18(16)23-13-17)14-27-21-19(24-25-27)6-7-26(22(21)28)20-3-2-10-31-20/h2-7,10-13H,8-9,14H2,1H3.
What are the key properties of 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one has a molecular weight of 433.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyethoxy)quinolin-6-yl]methyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44513256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).