6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide

C26H21N3O3S — CID 11224836

IUPAC6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCc5cccnc5)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C26H21N3O3S/c1-16-25(26(30)29-15-17-4-3-10-27-14-17)21-8-6-19(13-24(21)33-16)32-23-9-11-28-22-12-18(31-2)5-7-20(22)23/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyRNLHXLMSLTZAQS-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.88
Rot. Bonds6

About 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide

6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide (PubChem CID 11224836) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide
PubChem CID11224836
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCc5cccnc5)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C26H21N3O3S/c1-16-25(26(30)29-15-17-4-3-10-27-14-17)21-8-6-19(13-24(21)33-16)32-23-9-11-28-22-12-18(31-2)5-7-20(22)23/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyRNLHXLMSLTZAQS-UHFFFAOYSA-N
XLogP5.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide (CID 11224836) is 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide is COc1ccc2c(Oc3ccc4c(C(=O)NCc5cccnc5)c(C)sc4c3)ccnc2c1.
What is the InChIKey of 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide?
The InChIKey is RNLHXLMSLTZAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16-25(26(30)29-15-17-4-3-10-27-14-17)21-8-6-19(13-24(21)33-16)32-23-9-11-28-22-12-18(31-2)5-7-20(22)23/h3-14H,15H2,1-2H3,(H,29,30).
What are the key properties of 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide?
6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxyquinolin-4-yl)oxy-2-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11224836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).