1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione

C26H26N2O5S — CID 167590931

About 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione (PubChem CID 167590931) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione
• PubChem CID: 167590931
• Molecular Formula: C26H26N2O5S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cn(C)c(-c3csc4c(C)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C26H26N2O5S/c1-16-5-4-6-18-19(15-34-25(16)18)26-27-20(14-28(26)2)22(31)9-8-21(30)17-7-10-23(33-12-11-29)24(13-17)32-3/h4-7,10,13-15,29H,8-9,11-12H2,1-3H3
• InChIKey: QJIMEESEFBWOIP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione?

The IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione (CID 167590931) is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione.

What is the SMILES notation for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione?

The canonical SMILES for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cn(C)c(-c3csc4c(C)cccc34)n2)ccc1OCCO.

What is the InChIKey of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione?

The InChIKey is QJIMEESEFBWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-16-5-4-6-18-19(15-34-25(16)18)26-27-20(14-28(26)2)22(31)9-8-21(30)17-7-10-23(33-12-11-29)24(13-17)32-3/h4-7,10,13-15,29H,8-9,11-12H2,1-3H3.

What are the key properties of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione?

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione has a molecular weight of 478.57 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[1-methyl-2-(7-methyl-1-benzothiophen-3-yl)imidazol-4-yl]butane-1,4-dione is sourced from PubChem (CID 167590931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).