3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid

C25H25NO6S — CID 68796970

IUPAC3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid
SMILESCCCN(C(=O)c1ccc(C)cc1)c1cc(-c2cccc(CCC(=O)O)c2)sc1OC(=O)O
InChIInChI=1S/C25H25NO6S/c1-3-13-26(23(29)18-10-7-16(2)8-11-18)20-15-21(33-24(20)32-25(30)31)19-6-4-5-17(14-19)9-12-22(27)28/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyVBHHVDATNPRWSV-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.85
Rot. Bonds9

About 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid

3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 68796970) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid
PubChem CID68796970
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid
SMILESCCCN(C(=O)c1ccc(C)cc1)c1cc(-c2cccc(CCC(=O)O)c2)sc1OC(=O)O
InChIInChI=1S/C25H25NO6S/c1-3-13-26(23(29)18-10-7-16(2)8-11-18)20-15-21(33-24(20)32-25(30)31)19-6-4-5-17(14-19)9-12-22(27)28/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyVBHHVDATNPRWSV-UHFFFAOYSA-N
XLogP5.85
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68796262
[5-(3-hydroxyphenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
CID 68800292
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799450
4-methyl-N-(3-methylphenyl)-N-propylbenzamide
CID 17319549
[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid (CID 68796970) is 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid is CCCN(C(=O)c1ccc(C)cc1)c1cc(-c2cccc(CCC(=O)O)c2)sc1OC(=O)O.
What is the InChIKey of 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is VBHHVDATNPRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-3-13-26(23(29)18-10-7-16(2)8-11-18)20-15-21(33-24(20)32-25(30)31)19-6-4-5-17(14-19)9-12-22(27)28/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid?
3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 467.54 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 68796970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).