7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C24H22N2O4S — CID 86269421

IUPAC7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CO)cccc4n3)c(C)c12
InChIInChI=1S/C24H22N2O4S/c1-13-21-16(12-30-3)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-15(11-27)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29)
InChIKeyJFXWWSBFHGWMOC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.85
Rot. Bonds6

About 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 86269421) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID86269421
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CO)cccc4n3)c(C)c12
InChIInChI=1S/C24H22N2O4S/c1-13-21-16(12-30-3)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-15(11-27)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29)
InChIKeyJFXWWSBFHGWMOC-UHFFFAOYSA-N
XLogP4.85
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-acetyl-N-[5-(hydroxymethyl)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
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 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 86269421) is 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CO)cccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JFXWWSBFHGWMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-13-21-16(12-30-3)7-8-17(14(2)28)23(21)31-22(13)24(29)26-20-10-9-18-15(11-27)5-4-6-19(18)25-20/h4-10,27H,11-12H2,1-3H3,(H,25,26,29).
What are the key properties of 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[5-(hydroxymethyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86269421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).