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

C28H27FN2O4S — CID 90061505

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061505) has the molecular formula C28H27FN2O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• PubChem CID: 90061505
• Molecular Formula: C28H27FN2O4S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCC(=O)c2cc(CC(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C28H27FN2O4S/c1-16(2)10-17-11-22(20-15-36-27-19(20)6-5-7-21(27)29)31-23(12-17)24(32)14-30-28(33)18-8-9-25(34-3)26(13-18)35-4/h5-9,11-13,15-16H,10,14H2,1-4H3,(H,30,33)
• InChIKey: KVMFYSITWVEURO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061505) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cc(CC(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.

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

The InChIKey is KVMFYSITWVEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S/c1-16(2)10-17-11-22(20-15-36-27-19(20)6-5-7-21(27)29)31-23(12-17)24(32)14-30-28(33)18-8-9-25(34-3)26(13-18)35-4/h5-9,11-13,15-16H,10,14H2,1-4H3,(H,30,33).

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 506.60 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).