2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid

C26H22N2O6S — CID 159292807

About 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid

2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid (PubChem CID 159292807) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
• PubChem CID: 159292807
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
• SMILES: COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OCC(=O)O
• InChI: InChI=1S/C26H22N2O6S/c1-15-5-3-6-17-18(14-35-25(15)17)19-7-4-8-20(28-19)21(29)12-27-26(32)16-9-10-22(23(11-16)33-2)34-13-24(30)31/h3-11,14H,12-13H2,1-2H3,(H,27,32)(H,30,31)
• InChIKey: FASCLRBLNKONDG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid (CID 159292807) is 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(C)cccc34)n2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?

The InChIKey is FASCLRBLNKONDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-15-5-3-6-17-18(14-35-25(15)17)19-7-4-8-20(28-19)21(29)12-27-26(32)16-9-10-22(23(11-16)33-2)34-13-24(30)31/h3-11,14H,12-13H2,1-2H3,(H,27,32)(H,30,31).

What are the key properties of 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid?

2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 490.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 159292807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).