3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one

C23H21N5O3S — CID 44513259

IUPAC3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIInChI=1S/C23H21N5O3S/c1-15(16-5-6-19-17(12-16)13-18(14-24-19)31-10-9-30-2)28-22-20(25-26-28)7-8-27(23(22)29)21-4-3-11-32-21/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1
InChIKeySMJCNDZHMUKNNK-HNNXBMFYSA-N
MW447.52 g/mol
LogP3.83
Rot. Bonds7

About 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one

3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one (PubChem CID 44513259) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
PubChem CID44513259
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one
SMILESCOCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIInChI=1S/C23H21N5O3S/c1-15(16-5-6-19-17(12-16)13-18(14-24-19)31-10-9-30-2)28-22-20(25-26-28)7-8-27(23(22)29)21-4-3-11-32-21/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1
InChIKeySMJCNDZHMUKNNK-HNNXBMFYSA-N
XLogP3.83
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.83
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-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one (CID 44513259) is 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one is COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1.
What is the InChIKey of 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
The InChIKey is SMJCNDZHMUKNNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15(16-5-6-19-17(12-16)13-18(14-24-19)31-10-9-30-2)28-22-20(25-26-28)7-8-27(23(22)29)21-4-3-11-32-21/h3-8,11-15H,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one?
3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one has a molecular weight of 447.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-thiophen-2-yltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).