2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

C17H10BrF3N2O4S — CID 11845302

IUPAC2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Br)c2cc(-c3cccc(C(F)(F)F)c3)sc2c1O
InChIInChI=1S/C17H10BrF3N2O4S/c18-15-9-5-10(7-2-1-3-8(4-7)17(19,20)21)28-14(9)13(26)12(23-15)16(27)22-6-11(24)25/h1-5,26H,6H2,(H,22,27)(H,24,25)
InChIKeyMVQBFEZWERKPQY-UHFFFAOYSA-N
MW475.24 g/mol
LogP4.26
Rot. Bonds4

About 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 11845302) has the molecular formula C17H10BrF3N2O4S and a molecular weight of 475.24 g/mol. Its IUPAC name is 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID11845302
Molecular FormulaC17H10BrF3N2O4S
Molecular Weight475.24 g/mol
Exact Mass473.95
IUPAC Name2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Br)c2cc(-c3cccc(C(F)(F)F)c3)sc2c1O
InChIInChI=1S/C17H10BrF3N2O4S/c18-15-9-5-10(7-2-1-3-8(4-7)17(19,20)21)28-14(9)13(26)12(23-15)16(27)22-6-11(24)25/h1-5,26H,6H2,(H,22,27)(H,24,25)
InChIKeyMVQBFEZWERKPQY-UHFFFAOYSA-N
XLogP4.26
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.24
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (CID 11845302) is 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(Br)c2cc(-c3cccc(C(F)(F)F)c3)sc2c1O.
What is the InChIKey of 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is MVQBFEZWERKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O4S/c18-15-9-5-10(7-2-1-3-8(4-7)17(19,20)21)28-14(9)13(26)12(23-15)16(27)22-6-11(24)25/h1-5,26H,6H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 475.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 11845302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).