3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

C29H28ClNO4S — CID 58853701

About 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 58853701) has the molecular formula C29H28ClNO4S and a molecular weight of 522.07 g/mol. Its IUPAC name is 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
• PubChem CID: 58853701
• Molecular Formula: C29H28ClNO4S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.14
• IUPAC Name: 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
• SMILES: CCc1cc(Oc2cc(C)cc(CNC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O
• InChI: InChI=1S/C29H28ClNO4S/c1-4-20-14-23(8-5-21(20)6-10-27(32)33)35-24-12-17(2)11-19(13-24)16-31-29(34)28-18(3)25-15-22(30)7-9-26(25)36-28/h5,7-9,11-15H,4,6,10,16H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: RJTPFENNVSOYNR-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid (CID 58853701) is 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is CCc1cc(Oc2cc(C)cc(CNC(=O)c3sc4ccc(Cl)cc4c3C)c2)ccc1CCC(=O)O.

What is the InChIKey of 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

The InChIKey is RJTPFENNVSOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4S/c1-4-20-14-23(8-5-21(20)6-10-27(32)33)35-24-12-17(2)11-19(13-24)16-31-29(34)28-18(3)25-15-22(30)7-9-26(25)36-28/h5,7-9,11-15H,4,6,10,16H2,1-3H3,(H,31,34)(H,32,33).

What are the key properties of 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid?

3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 522.07 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 58853701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).