N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide

C31H32N4O3S — CID 90230182

About N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide

N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide (PubChem CID 90230182) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide
• PubChem CID: 90230182
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide
• SMILES: CN(CCN(CCCOc1ccc2c(ccc(=O)n2C)c1)Cc1ccncc1)C(=O)c1csc2ccccc12
• InChI: InChI=1S/C31H32N4O3S/c1-33(31(37)27-22-39-29-7-4-3-6-26(27)29)17-18-35(21-23-12-14-32-15-13-23)16-5-19-38-25-9-10-28-24(20-25)8-11-30(36)34(28)2/h3-4,6-15,20,22H,5,16-19,21H2,1-2H3
• InChIKey: KYJKXXFPEFULIX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide (CID 90230182) is N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide is CN(CCN(CCCOc1ccc2c(ccc(=O)n2C)c1)Cc1ccncc1)C(=O)c1csc2ccccc12.

What is the InChIKey of N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide?

The InChIKey is KYJKXXFPEFULIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-33(31(37)27-22-39-29-7-4-3-6-26(27)29)17-18-35(21-23-12-14-32-15-13-23)16-5-19-38-25-9-10-28-24(20-25)8-11-30(36)34(28)2/h3-4,6-15,20,22H,5,16-19,21H2,1-2H3.

What are the key properties of N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide?

N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[3-(1-methyl-2-oxoquinolin-6-yl)oxypropyl-(pyridin-4-ylmethyl)amino]ethyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 90230182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).