5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide

C23H19N5O3S — CID 91152551

IUPAC5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(OCc3nnc4ccc(Cc5ccc(C(N)=O)s5)cn34)ccnc2c1
InChIInChI=1S/C23H19N5O3S/c1-30-15-3-5-17-18(11-15)25-9-8-19(17)31-13-22-27-26-21-7-2-14(12-28(21)22)10-16-4-6-20(32-16)23(24)29/h2-9,11-12H,10,13H2,1H3,(H2,24,29)
InChIKeyDVECRJGPKZXXCL-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.62
Rot. Bonds7

About 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide

5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 91152551) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide
PubChem CID91152551
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc2c(OCc3nnc4ccc(Cc5ccc(C(N)=O)s5)cn34)ccnc2c1
InChIInChI=1S/C23H19N5O3S/c1-30-15-3-5-17-18(11-15)25-9-8-19(17)31-13-22-27-26-21-7-2-14(12-28(21)22)10-16-4-6-20(32-16)23(24)29/h2-9,11-12H,10,13H2,1H3,(H2,24,29)
InChIKeyDVECRJGPKZXXCL-UHFFFAOYSA-N
XLogP3.62
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide (CID 91152551) is 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide is COc1ccc2c(OCc3nnc4ccc(Cc5ccc(C(N)=O)s5)cn34)ccnc2c1.
What is the InChIKey of 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is DVECRJGPKZXXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-30-15-3-5-17-18(11-15)25-9-8-19(17)31-13-22-27-26-21-7-2-14(12-28(21)22)10-16-4-6-20(32-16)23(24)29/h2-9,11-12H,10,13H2,1H3,(H2,24,29).
What are the key properties of 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide?
5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91152551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).