3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C17H9BrF3NO3S2 — CID 53470428

IUPAC3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C17H9BrF3NO3S2/c18-13-6-5-11(26-13)15(23)22-10-7-12(27-14(10)16(24)25)8-1-3-9(4-2-8)17(19,20)21/h1-7H,(H,22,23)(H,24,25)
InChIKeyJZCDOTSWACYCQS-UHFFFAOYSA-N
MW476.30 g/mol
LogP6.21
Rot. Bonds4

About 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 53470428) has the molecular formula C17H9BrF3NO3S2 and a molecular weight of 476.30 g/mol. Its IUPAC name is 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID53470428
Molecular FormulaC17H9BrF3NO3S2
Molecular Weight476.30 g/mol
Exact Mass474.92
IUPAC Name3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C17H9BrF3NO3S2/c18-13-6-5-11(26-13)15(23)22-10-7-12(27-14(10)16(24)25)8-1-3-9(4-2-8)17(19,20)21/h1-7H,(H,22,23)(H,24,25)
InChIKeyJZCDOTSWACYCQS-UHFFFAOYSA-N
XLogP6.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.30
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 53470428) is 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is O=C(Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is JZCDOTSWACYCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO3S2/c18-13-6-5-11(26-13)15(23)22-10-7-12(27-14(10)16(24)25)8-1-3-9(4-2-8)17(19,20)21/h1-7H,(H,22,23)(H,24,25).
What are the key properties of 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 476.30 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-2-carbonyl)amino]-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53470428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).