3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide

C31H26N2O4S — CID 158639552

About 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide

3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide (PubChem CID 158639552) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide
• PubChem CID: 158639552
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(C)cccc34)n2)cc1OC
• InChI: InChI=1S/C31H26N2O4S/c1-19-8-7-11-23-24(18-38-30(19)23)25-14-22(20-9-5-4-6-10-20)15-26(33-25)27(34)17-32-31(35)21-12-13-28(36-2)29(16-21)37-3/h4-16,18H,17H2,1-3H3,(H,32,35)
• InChIKey: IAEVYKOLDMFZOU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide (CID 158639552) is 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide is COc1ccc(C(=O)NCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(C)cccc34)n2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide?

The InChIKey is IAEVYKOLDMFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-19-8-7-11-23-24(18-38-30(19)23)25-14-22(20-9-5-4-6-10-20)15-26(33-25)27(34)17-32-31(35)21-12-13-28(36-2)29(16-21)37-3/h4-16,18H,17H2,1-3H3,(H,32,35).

What are the key properties of 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide?

3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 158639552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).