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

C24H24N2O4S — CID 11201414

IUPACN-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCCC(O)CNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(OC)ccc34)ccc12
InChIInChI=1S/C24H24N2O4S/c1-4-15(27)13-26-24(28)23-14(2)31-22-12-17(6-8-19(22)23)30-21-9-10-25-20-11-16(29-3)5-7-18(20)21/h5-12,15,27H,4,13H2,1-3H3,(H,26,28)
InChIKeyGGDZTIGREJWQRX-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.06
Rot. Bonds7

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

N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 11201414) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
PubChem CID11201414
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide
SMILESCCC(O)CNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(OC)ccc34)ccc12
InChIInChI=1S/C24H24N2O4S/c1-4-15(27)13-26-24(28)23-14(2)31-22-12-17(6-8-19(22)23)30-21-9-10-25-20-11-16(29-3)5-7-18(20)21/h5-12,15,27H,4,13H2,1-3H3,(H,26,28)
InChIKeyGGDZTIGREJWQRX-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-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide (CID 11201414) is N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is CCC(O)CNC(=O)c1c(C)sc2cc(Oc3ccnc4cc(OC)ccc34)ccc12.
What is the InChIKey of N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is GGDZTIGREJWQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-15(27)13-26-24(28)23-14(2)31-22-12-17(6-8-19(22)23)30-21-9-10-25-20-11-16(29-3)5-7-18(20)21/h5-12,15,27H,4,13H2,1-3H3,(H,26,28).
What are the key properties of N-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide?
N-(2-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-(2-hydroxybutyl)-6-(7-methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11201414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).