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

C28H27N3O5S — CID 118658007

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

7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658007) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 118658007
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CC(OC)C5)cccc4n3)c(C)c12
• InChI: InChI=1S/C28H27N3O5S/c1-15-24-17(14-35-3)8-9-19(16(2)32)26(24)37-25(15)27(33)30-23-11-10-20-21(6-5-7-22(20)29-23)28(34)31-12-18(13-31)36-4/h5-11,18H,12-14H2,1-4H3,(H,29,30,33)
• InChIKey: KHOQORNSGLHMHG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658007) is 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(C(=O)N5CC(OC)C5)cccc4n3)c(C)c12.

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

The InChIKey is KHOQORNSGLHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-15-24-17(14-35-3)8-9-19(16(2)32)26(24)37-25(15)27(33)30-23-11-10-20-21(6-5-7-22(20)29-23)28(34)31-12-18(13-31)36-4/h5-11,18H,12-14H2,1-4H3,(H,29,30,33).

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

7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-N-[5-(3-methoxyazetidine-1-carbonyl)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).