4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide

C25H22N2O4S — CID 118658396

IUPAC4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)cc12
InChIInChI=1S/C25H22N2O4S/c1-13(28)15-9-10-16(14(2)29)23-18(15)11-21(32-23)24(30)27-22-12-19(25(3,4)31)17-7-5-6-8-20(17)26-22/h5-12,31H,1-4H3,(H,26,27,30)
InChIKeyNKBXRRXVZJUZIT-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.33
Rot. Bonds5

About 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide

4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 118658396) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID118658396
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)cc12
InChIInChI=1S/C25H22N2O4S/c1-13(28)15-9-10-16(14(2)29)23-18(15)11-21(32-23)24(30)27-22-12-19(25(3,4)31)17-7-5-6-8-20(17)26-22/h5-12,31H,1-4H3,(H,26,27,30)
InChIKeyNKBXRRXVZJUZIT-UHFFFAOYSA-N
XLogP5.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9464076, Example 2
CID 118658005
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
US9464076, Example 102
CID 118658007
7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658030
(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

Frequently Asked Questions

What is the IUPAC name of 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide (CID 118658396) is 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is CC(=O)c1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)(C)O)c4ccccc4n3)cc12.
What is the InChIKey of 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NKBXRRXVZJUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-13(28)15-9-10-16(14(2)29)23-18(15)11-21(32-23)24(30)27-22-12-19(25(3,4)31)17-7-5-6-8-20(17)26-22/h5-12,31H,1-4H3,(H,26,27,30).
What are the key properties of 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide?
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).