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

C17H11F3N2O4S — CID 11845301

IUPAC2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(-c3cccc(C(F)(F)F)c3)sc2c1O
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)10-3-1-2-8(4-10)11-5-9-6-21-13(14(25)15(9)27-11)16(26)22-7-12(23)24/h1-6,25H,7H2,(H,22,26)(H,23,24)
InChIKeyRTQPMKUBPHDUDV-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.50
Rot. Bonds4

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

2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 11845301) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID11845301
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2cc(-c3cccc(C(F)(F)F)c3)sc2c1O
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)10-3-1-2-8(4-10)11-5-9-6-21-13(14(25)15(9)27-11)16(26)22-7-12(23)24/h1-6,25H,7H2,(H,22,26)(H,23,24)
InChIKeyRTQPMKUBPHDUDV-UHFFFAOYSA-N
XLogP3.50
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid (CID 11845301) is 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2cc(-c3cccc(C(F)(F)F)c3)sc2c1O.
What is the InChIKey of 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is RTQPMKUBPHDUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)10-3-1-2-8(4-10)11-5-9-6-21-13(14(25)15(9)27-11)16(26)22-7-12(23)24/h1-6,25H,7H2,(H,22,26)(H,23,24).
What are the key properties of 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid?
2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 396.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-hydroxy-2-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 11845301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).