3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid

C27H25NO4S — CID 58853583

IUPAC3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3sc4ccccc4c3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C27H25NO4S/c1-17-14-22(12-10-20(17)11-13-25(29)30)32-21-7-5-6-19(15-21)16-28-27(31)26-18(2)23-8-3-4-9-24(23)33-26/h3-10,12,14-15H,11,13,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyLNBOMNZHUBPLTC-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.26
Rot. Bonds8

About 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid

3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 58853583) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID58853583
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1cc(Oc2cccc(CNC(=O)c3sc4ccccc4c3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C27H25NO4S/c1-17-14-22(12-10-20(17)11-13-25(29)30)32-21-7-5-6-19(15-21)16-28-27(31)26-18(2)23-8-3-4-9-24(23)33-26/h3-10,12,14-15H,11,13,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyLNBOMNZHUBPLTC-UHFFFAOYSA-N
XLogP6.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
4-[3-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 143640230
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
3-[4-[3-[[[4-[(E)-2-cyanoethenyl]-2-ethenyl-5-ethyl-1,2,3,4-tetrahydropyridine-6-carbonyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 143058681
dimethyl-[[4-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]azanium
CID 8533507
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
3-methyl-4-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 81064657

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid (CID 58853583) is 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid is Cc1cc(Oc2cccc(CNC(=O)c3sc4ccccc4c3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is LNBOMNZHUBPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17-14-22(12-10-20(17)11-13-25(29)30)32-21-7-5-6-19(15-21)16-28-27(31)26-18(2)23-8-3-4-9-24(23)33-26/h3-10,12,14-15H,11,13,16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid?
3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 459.57 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-[[(3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).