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

C29H30N2O5S — CID 159947532

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

3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide (PubChem CID 159947532) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide
• PubChem CID: 159947532
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(C)cccc34)cc(C(C)C)c2OC)cc1OC
• InChI: InChI=1S/C29H30N2O5S/c1-16(2)20-13-22(21-15-37-28-17(3)8-7-9-19(21)28)31-26(27(20)36-6)23(32)14-30-29(33)18-10-11-24(34-4)25(12-18)35-5/h7-13,15-16H,14H2,1-6H3,(H,30,33)
• InChIKey: JSVSOXGDBUNHEG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide (CID 159947532) is 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide is COc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(C)cccc34)cc(C(C)C)c2OC)cc1OC.

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

The InChIKey is JSVSOXGDBUNHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-16(2)20-13-22(21-15-37-28-17(3)8-7-9-19(21)28)31-26(27(20)36-6)23(32)14-30-29(33)18-10-11-24(34-4)25(12-18)35-5/h7-13,15-16H,14H2,1-6H3,(H,30,33).

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

3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[2-[3-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 159947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).