[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate

C27H27N3O5S — CID 118658050

About [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate

[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate (PubChem CID 118658050) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate
• PubChem CID: 118658050
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate
• SMILES: COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(COC(=O)[C@H](C)N)cccc4n3)c(C)c12
• InChI: InChI=1S/C27H27N3O5S/c1-14-23-18(12-34-4)8-9-19(16(3)31)25(23)36-24(14)26(32)30-22-11-10-20-17(6-5-7-21(20)29-22)13-35-27(33)15(2)28/h5-11,15H,12-13,28H2,1-4H3,(H,29,30,32)/t15-/m0/s1
• InChIKey: IIPKPGSHRXIFBL-HNNXBMFYSA-N
• XLogP: 4.75
• TPSA: 120.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate?

The IUPAC name of [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate (CID 118658050) is [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate.

What is the SMILES notation for [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate?

The canonical SMILES for [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(COC(=O)[C@H](C)N)cccc4n3)c(C)c12.

What is the InChIKey of [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate?

The InChIKey is IIPKPGSHRXIFBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-14-23-18(12-34-4)8-9-19(16(3)31)25(23)36-24(14)26(32)30-22-11-10-20-17(6-5-7-21(20)29-22)13-35-27(33)15(2)28/h5-11,15H,12-13,28H2,1-4H3,(H,29,30,32)/t15-/m0/s1.

What are the key properties of [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate?

[2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate has a molecular weight of 505.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-acetyl-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carbonyl]amino]quinolin-5-yl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 118658050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).