5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid

C24H24ClFN2O3S — CID 18376093

IUPAC5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN(CCCc2cccc(Cl)c2)C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C24H24ClFN2O3S/c25-18-6-1-4-17(16-18)5-2-14-28(24(31)27-20-10-8-19(26)9-11-20)15-3-7-21-12-13-22(32-21)23(29)30/h1,4,6,8-13,16H,2-3,5,7,14-15H2,(H,27,31)(H,29,30)
InChIKeyOAUWYARJLAENAU-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.34
Rot. Bonds10

About 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid

5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid (PubChem CID 18376093) has the molecular formula C24H24ClFN2O3S and a molecular weight of 474.99 g/mol. Its IUPAC name is 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid
PubChem CID18376093
Molecular FormulaC24H24ClFN2O3S
Molecular Weight474.99 g/mol
Exact Mass474.12
IUPAC Name5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCN(CCCc2cccc(Cl)c2)C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C24H24ClFN2O3S/c25-18-6-1-4-17(16-18)5-2-14-28(24(31)27-20-10-8-19(26)9-11-20)15-3-7-21-12-13-22(32-21)23(29)30/h1,4,6,8-13,16H,2-3,5,7,14-15H2,(H,27,31)(H,29,30)
InChIKeyOAUWYARJLAENAU-UHFFFAOYSA-N
XLogP6.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid (CID 18376093) is 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCN(CCCc2cccc(Cl)c2)C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid?
The InChIKey is OAUWYARJLAENAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3S/c25-18-6-1-4-17(16-18)5-2-14-28(24(31)27-20-10-8-19(26)9-11-20)15-3-7-21-12-13-22(32-21)23(29)30/h1,4,6,8-13,16H,2-3,5,7,14-15H2,(H,27,31)(H,29,30).
What are the key properties of 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid?
5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3-chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 18376093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).