2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid

C25H30ClNO5S2 — CID 71146162

About 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid

2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid (PubChem CID 71146162) has the molecular formula C25H30ClNO5S2 and a molecular weight of 524.10 g/mol. Its IUPAC name is 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
• PubChem CID: 71146162
• Molecular Formula: C25H30ClNO5S2
• Molecular Weight: 524.10 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid
• SMILES: CCCCN(CCCc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
• InChI: InChI=1S/C25H30ClNO5S2/c1-4-5-12-27(13-6-7-19-8-10-22(17(2)14-19)32-16-24(28)29)34(30,31)25-18(3)21-15-20(26)9-11-23(21)33-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,28,29)
• InChIKey: AZZKTHUFCQAFRI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.10
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid (CID 71146162) is 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid is CCCCN(CCCc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.

What is the InChIKey of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?

The InChIKey is AZZKTHUFCQAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO5S2/c1-4-5-12-27(13-6-7-19-8-10-22(17(2)14-19)32-16-24(28)29)34(30,31)25-18(3)21-15-20(26)9-11-23(21)33-25/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,28,29).

What are the key properties of 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid?

2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid has a molecular weight of 524.10 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[butyl-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino]propyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 71146162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).