N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C28H27FN2O5S — CID 90061574

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061574) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 90061574
• Molecular Formula: C28H27FN2O5S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2nc(-c3csc4c(F)cccc34)cc(C(C)C)c2OC)cc1OC
• InChI: InChI=1S/C28H27FN2O5S/c1-15(2)18-12-21(19-14-37-27-17(19)7-6-8-20(27)29)31-25(26(18)36-5)22(32)13-30-28(33)16-9-10-23(34-3)24(11-16)35-4/h6-12,14-15H,13H2,1-5H3,(H,30,33)
• InChIKey: YLXIIOBHMMUQGS-UHFFFAOYSA-N
• XLogP: 5.86
• 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	522.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061574) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

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

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

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

The InChIKey is YLXIIOBHMMUQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-15(2)18-12-21(19-14-37-27-17(19)7-6-8-20(27)29)31-25(26(18)36-5)22(32)13-30-28(33)16-9-10-23(34-3)24(11-16)35-4/h6-12,14-15H,13H2,1-5H3,(H,30,33).

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 522.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-3-methoxy-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).