N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide

C26H26N2O3S — CID 118658119

IUPACN-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)O)c3ccccc3n2)sc2c(C(=O)C(C)C)cccc12
InChIInChI=1S/C26H26N2O3S/c1-14(2)22(29)18-11-8-10-16-15(3)23(32-24(16)18)25(30)28-21-13-19(26(4,5)31)17-9-6-7-12-20(17)27-21/h6-14,31H,1-5H3,(H,27,28,30)
InChIKeyCOZVJVKOZYUSRG-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.08
Rot. Bonds5

About N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide

N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide (PubChem CID 118658119) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide
PubChem CID118658119
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)O)c3ccccc3n2)sc2c(C(=O)C(C)C)cccc12
InChIInChI=1S/C26H26N2O3S/c1-14(2)22(29)18-11-8-10-16-15(3)23(32-24(16)18)25(30)28-21-13-19(26(4,5)31)17-9-6-7-12-20(17)27-21/h6-14,31H,1-5H3,(H,27,28,30)
InChIKeyCOZVJVKOZYUSRG-UHFFFAOYSA-N
XLogP6.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

US9464076, Example 2
CID 118658005
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658396
US9464076, Example 109
CID 86269212
US9464076, Example 67
CID 86269418
US9464076, Example 77
CID 86269421
7-acetyl-N-[4-[(4-hydroxypiperidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658003
(R)-7-Acetyl-N-(4-((3-hydroxypyrrolidin-1-yl)methyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide
CID 118658032
7-acetyl-N-[4-(dimethylamino)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658040
Benzo[b]thiophene-2-carboxamide, 7-acetyl-N-[4-(1-hydroxyethyl)-2-quinolinyl]-4-(methoxymethyl)-3-methyl-
CID 118658067
7-Acetyl-N-(5-((3-hydroxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide
CID 118658071
7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658074
7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658079

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide (CID 118658119) is N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cc(C(C)(C)O)c3ccccc3n2)sc2c(C(=O)C(C)C)cccc12.
What is the InChIKey of N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide?
The InChIKey is COZVJVKOZYUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-14(2)22(29)18-11-8-10-16-15(3)23(32-24(16)18)25(30)28-21-13-19(26(4,5)31)17-9-6-7-12-20(17)27-21/h6-14,31H,1-5H3,(H,27,28,30).
What are the key properties of N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide?
N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-7-(2-methylpropanoyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).