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

C24H24N2O4S — CID 11235932

IUPACN-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCCC(C)O)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C24H24N2O4S/c1-14(27)8-10-26-24(28)23-15(2)31-22-13-17(5-7-19(22)23)30-21-9-11-25-20-12-16(29-3)4-6-18(20)21/h4-7,9,11-14,27H,8,10H2,1-3H3,(H,26,28)
InChIKeyJSTJCKOBFXUZIF-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.06
Rot. Bonds7

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

N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 11235932) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
PubChem CID11235932
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCOc1ccc2c(Oc3ccc4c(C(=O)NCCC(C)O)c(C)sc4c3)ccnc2c1
InChIInChI=1S/C24H24N2O4S/c1-14(27)8-10-26-24(28)23-15(2)31-22-13-17(5-7-19(22)23)30-21-9-11-25-20-12-16(29-3)4-6-18(20)21/h4-7,9,11-14,27H,8,10H2,1-3H3,(H,26,28)
InChIKeyJSTJCKOBFXUZIF-UHFFFAOYSA-N
XLogP5.06
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 11235932) is N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is COc1ccc2c(Oc3ccc4c(C(=O)NCCC(C)O)c(C)sc4c3)ccnc2c1.
What is the InChIKey of N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is JSTJCKOBFXUZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-14(27)8-10-26-24(28)23-15(2)31-22-13-17(5-7-19(22)23)30-21-9-11-25-20-12-16(29-3)4-6-18(20)21/h4-7,9,11-14,27H,8,10H2,1-3H3,(H,26,28).
What are the key properties of N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).