3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C22H18ClF3N2O3S — CID 71739949

IUPAC3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C22H18ClF3N2O3S/c1-2-28(12-13-6-4-3-5-7-13)21(31)27-17-11-18(32-19(17)20(29)30)14-8-9-16(23)15(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyRYIDYKFVNHLFQZ-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.84
Rot. Bonds6

About 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 71739949) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID71739949
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C22H18ClF3N2O3S/c1-2-28(12-13-6-4-3-5-7-13)21(31)27-17-11-18(32-19(17)20(29)30)14-8-9-16(23)15(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,31)(H,29,30)
InChIKeyRYIDYKFVNHLFQZ-UHFFFAOYSA-N
XLogP6.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 71739949) is 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is RYIDYKFVNHLFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-2-28(12-13-6-4-3-5-7-13)21(31)27-17-11-18(32-19(17)20(29)30)14-8-9-16(23)15(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 482.91 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71739949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).