2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

C16H10BrFN2O4S — CID 11845476

IUPAC2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Br)c2c(-c3ccc(F)cc3)csc2c1O
InChIInChI=1S/C16H10BrFN2O4S/c17-15-11-9(7-1-3-8(18)4-2-7)6-25-14(11)13(23)12(20-15)16(24)19-5-10(21)22/h1-4,6,23H,5H2,(H,19,24)(H,21,22)
InChIKeyLLOPEXHNOXDSKU-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.38
Rot. Bonds4

About 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid

2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 11845476) has the molecular formula C16H10BrFN2O4S and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID11845476
Molecular FormulaC16H10BrFN2O4S
Molecular Weight425.24 g/mol
Exact Mass423.95
IUPAC Name2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Br)c2c(-c3ccc(F)cc3)csc2c1O
InChIInChI=1S/C16H10BrFN2O4S/c17-15-11-9(7-1-3-8(18)4-2-7)6-25-14(11)13(23)12(20-15)16(24)19-5-10(21)22/h1-4,6,23H,5H2,(H,19,24)(H,21,22)
InChIKeyLLOPEXHNOXDSKU-UHFFFAOYSA-N
XLogP3.38
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.38
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-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (CID 11845476) is 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(Br)c2c(-c3ccc(F)cc3)csc2c1O.
What is the InChIKey of 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is LLOPEXHNOXDSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O4S/c17-15-11-9(7-1-3-8(18)4-2-7)6-25-14(11)13(23)12(20-15)16(24)19-5-10(21)22/h1-4,6,23H,5H2,(H,19,24)(H,21,22).
What are the key properties of 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 425.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 11845476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).