4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide

C23H18N2O3S — CID 118658261

IUPAC4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIInChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28)
InChIKeyXBGMAGUWIXOHQY-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.42
Rot. Bonds4

About 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide

4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 118658261) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
PubChem CID118658261
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIInChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28)
InChIKeyXBGMAGUWIXOHQY-UHFFFAOYSA-N
XLogP5.42
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethylpyridin-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1220150
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
Benzo[b]thiophene-2-carboxamide, 7-acetyl-N-[4-(1-hydroxyethyl)-2-quinolinyl]-4-(methoxymethyl)-3-methyl-
CID 118658067

Frequently Asked Questions

What is the IUPAC name of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide (CID 118658261) is 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide is CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12.
What is the InChIKey of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is XBGMAGUWIXOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-12-20-16(13(2)26)9-10-17(14(3)27)22(20)29-21(12)23(28)25-19-11-8-15-6-4-5-7-18(15)24-19/h4-11H,1-3H3,(H,24,25,28).
What are the key properties of 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide?
4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diacetyl-3-methyl-N-quinolin-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).