2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid

C24H20N2O5S — CID 118658374

IUPAC2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)O)cccc4n3)c(C)c12
InChIInChI=1S/C24H20N2O5S/c1-12-20-14(11-31-3)7-8-15(13(2)27)22(20)32-21(12)23(28)26-19-10-9-16-17(24(29)30)5-4-6-18(16)25-19/h4-10H,11H2,1-3H3,(H,29,30)(H,25,26,28)
InChIKeyMPEWBUPGSVURLX-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.06
Rot. Bonds6

About 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid

2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid (PubChem CID 118658374) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid
PubChem CID118658374
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)O)cccc4n3)c(C)c12
InChIInChI=1S/C24H20N2O5S/c1-12-20-14(11-31-3)7-8-15(13(2)27)22(20)32-21(12)23(28)26-19-10-9-16-17(24(29)30)5-4-6-18(16)25-19/h4-10H,11H2,1-3H3,(H,29,30)(H,25,26,28)
InChIKeyMPEWBUPGSVURLX-UHFFFAOYSA-N
XLogP5.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid 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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid?
The IUPAC name of 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid (CID 118658374) is 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid.
What is the SMILES notation for 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid?
The canonical SMILES for 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)O)cccc4n3)c(C)c12.
What is the InChIKey of 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid?
The InChIKey is MPEWBUPGSVURLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-12-20-14(11-31-3)7-8-15(13(2)27)22(20)32-21(12)23(28)26-19-10-9-16-17(24(29)30)5-4-6-18(16)25-19/h4-10H,11H2,1-3H3,(H,29,30)(H,25,26,28).
What are the key properties of 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid?
2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinoline-5-carboxylic acid is sourced from PubChem (CID 118658374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).