2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C19H11ClF3NO3S — CID 139402372

IUPAC2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc(Cl)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C19H11ClF3NO3S/c20-15-13(10-6-8-12(9-7-10)19(21,22)23)14(18(26)27)17(28-15)24-16(25)11-4-2-1-3-5-11/h1-9H,(H,24,25)(H,26,27)
InChIKeyDWFPGFGOGGLHTJ-UHFFFAOYSA-N
MW425.82 g/mol
LogP6.04
Rot. Bonds4

About 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 139402372) has the molecular formula C19H11ClF3NO3S and a molecular weight of 425.82 g/mol. Its IUPAC name is 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID139402372
Molecular FormulaC19H11ClF3NO3S
Molecular Weight425.82 g/mol
Exact Mass425.01
IUPAC Name2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1sc(Cl)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1ccccc1
InChIInChI=1S/C19H11ClF3NO3S/c20-15-13(10-6-8-12(9-7-10)19(21,22)23)14(18(26)27)17(28-15)24-16(25)11-4-2-1-3-5-11/h1-9H,(H,24,25)(H,26,27)
InChIKeyDWFPGFGOGGLHTJ-UHFFFAOYSA-N
XLogP6.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 139402372) is 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is O=C(Nc1sc(Cl)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is DWFPGFGOGGLHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3NO3S/c20-15-13(10-6-8-12(9-7-10)19(21,22)23)14(18(26)27)17(28-15)24-16(25)11-4-2-1-3-5-11/h1-9H,(H,24,25)(H,26,27).
What are the key properties of 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 425.82 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5-chloro-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 139402372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).