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

C25H24N2O4S — CID 86269418

IUPAC7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(COC)c4c3C)ccc12
InChIInChI=1S/C25H24N2O4S/c1-14-22-17(13-31-4)8-9-18(15(2)28)24(22)32-23(14)25(29)27-21-11-10-19-16(12-30-3)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29)
InChIKeyUEPKHLJLYKWBOU-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.51
Rot. Bonds7

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

7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 86269418) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID86269418
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(COC)c4c3C)ccc12
InChIInChI=1S/C25H24N2O4S/c1-14-22-17(13-31-4)8-9-18(15(2)28)24(22)32-23(14)25(29)27-21-11-10-19-16(12-30-3)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29)
InChIKeyUEPKHLJLYKWBOU-UHFFFAOYSA-N
XLogP5.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-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 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 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 86269418) is 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is COCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(COC)c4c3C)ccc12.
What is the InChIKey of 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is UEPKHLJLYKWBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-14-22-17(13-31-4)8-9-18(15(2)28)24(22)32-23(14)25(29)27-21-11-10-19-16(12-30-3)6-5-7-20(19)26-21/h5-11H,12-13H2,1-4H3,(H,26,27,29).
What are the key properties of 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(methoxymethyl)-N-[5-(methoxymethyl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86269418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).