2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C17H14F3N3O5S — CID 54747832

IUPAC2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)CSC2
InChIInChI=1S/C17H14F3N3O5S/c18-17(19,20)11-2-1-8(3-21-11)5-23-10-7-29-6-9(10)14(26)13(16(23)28)15(27)22-4-12(24)25/h1-3,26H,4-7H2,(H,22,27)(H,24,25)
InChIKeyLPLMCZCEKOSKBW-UHFFFAOYSA-N
MW429.38 g/mol
LogP1.58
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747832) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747832
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)CSC2
InChIInChI=1S/C17H14F3N3O5S/c18-17(19,20)11-2-1-8(3-21-11)5-23-10-7-29-6-9(10)14(26)13(16(23)28)15(27)22-4-12(24)25/h1-3,26H,4-7H2,(H,22,27)(H,24,25)
InChIKeyLPLMCZCEKOSKBW-UHFFFAOYSA-N
XLogP1.58
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747832) is 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)CSC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is LPLMCZCEKOSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c18-17(19,20)11-2-1-8(3-21-11)5-23-10-7-29-6-9(10)14(26)13(16(23)28)15(27)22-4-12(24)25/h1-3,26H,4-7H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 429.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).