N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide

C21H15Cl2F3N2O3S — CID 169040983

IUPACN-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(CCNC(=O)c2cccs2)c1C(F)(F)F)c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O3S/c22-13-8-11(5-6-27-20(31)17-2-1-7-32-17)18(21(24,25)26)15(10-13)28-19(30)12-3-4-16(29)14(23)9-12/h1-4,7-10,29H,5-6H2,(H,27,31)(H,28,30)
InChIKeyOGYNQGHOAMFOFG-UHFFFAOYSA-N
MW503.33 g/mol
LogP6.00
Rot. Bonds6

About N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide

N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 169040983) has the molecular formula C21H15Cl2F3N2O3S and a molecular weight of 503.33 g/mol. Its IUPAC name is N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID169040983
Molecular FormulaC21H15Cl2F3N2O3S
Molecular Weight503.33 g/mol
Exact Mass502.01
IUPAC NameN-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc(CCNC(=O)c2cccs2)c1C(F)(F)F)c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O3S/c22-13-8-11(5-6-27-20(31)17-2-1-7-32-17)18(21(24,25)26)15(10-13)28-19(30)12-3-4-16(29)14(23)9-12/h1-4,7-10,29H,5-6H2,(H,27,31)(H,28,30)
InChIKeyOGYNQGHOAMFOFG-UHFFFAOYSA-N
XLogP6.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.33
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide (CID 169040983) is N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide is O=C(Nc1cc(Cl)cc(CCNC(=O)c2cccs2)c1C(F)(F)F)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is OGYNQGHOAMFOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O3S/c22-13-8-11(5-6-27-20(31)17-2-1-7-32-17)18(21(24,25)26)15(10-13)28-19(30)12-3-4-16(29)14(23)9-12/h1-4,7-10,29H,5-6H2,(H,27,31)(H,28,30).
What are the key properties of N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 503.33 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-3-[(3-chloro-4-hydroxybenzoyl)amino]-2-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 169040983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).