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

C23H22N2O4S — CID 11235544

IUPACN-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCC(C)O)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C23H22N2O4S/c1-13(26)12-25-23(27)22-14(2)30-21-11-16(5-7-18(21)22)29-20-8-9-24-19-10-15(28-3)4-6-17(19)20/h4-11,13,26H,12H2,1-3H3,(H,25,27)
InChIKeyGARWQWVZMJVICU-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.67
Rot. Bonds6

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

N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 11235544) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
PubChem CID11235544
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCC(C)O)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C23H22N2O4S/c1-13(26)12-25-23(27)22-14(2)30-21-11-16(5-7-18(21)22)29-20-8-9-24-19-10-15(28-3)4-6-17(19)20/h4-11,13,26H,12H2,1-3H3,(H,25,27)
InChIKeyGARWQWVZMJVICU-UHFFFAOYSA-N
XLogP4.67
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 11235544) is N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is COc1ccc2c(Oc3ccc4c(C(=O)NCC(C)O)c(C)sc4c3)ccnc2c1.
What is the InChIKey of N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is GARWQWVZMJVICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-13(26)12-25-23(27)22-14(2)30-21-11-16(5-7-18(21)22)29-20-8-9-24-19-10-15(28-3)4-6-17(19)20/h4-11,13,26H,12H2,1-3H3,(H,25,27).
What are the key properties of N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11235544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).