7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C25H24N2O4S — CID 118658067

IUPAC7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)O)c4ccccc4n3)c(C)c12
InChIInChI=1S/C25H24N2O4S/c1-13-22-16(12-31-4)9-10-17(14(2)28)24(22)32-23(13)25(30)27-21-11-19(15(3)29)18-7-5-6-8-20(18)26-21/h5-11,15,29H,12H2,1-4H3,(H,26,27,30)
InChIKeyXFTCOCLXYVLJGI-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.41
Rot. Bonds6

About 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658067) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658067
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)O)c4ccccc4n3)c(C)c12
InChIInChI=1S/C25H24N2O4S/c1-13-22-16(12-31-4)9-10-17(14(2)28)24(22)32-23(13)25(30)27-21-11-19(15(3)29)18-7-5-6-8-20(18)26-21/h5-11,15,29H,12H2,1-4H3,(H,26,27,30)
InChIKeyXFTCOCLXYVLJGI-UHFFFAOYSA-N
XLogP5.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-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
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
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 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658067) is 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(C(C)O)c4ccccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XFTCOCLXYVLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-13-22-16(12-31-4)9-10-17(14(2)28)24(22)32-23(13)25(30)27-21-11-19(15(3)29)18-7-5-6-8-20(18)26-21/h5-11,15,29H,12H2,1-4H3,(H,26,27,30).
What are the key properties of 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[4-(1-hydroxyethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).