2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C20H17N3O6S — CID 68785370

IUPAC2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4nccs4)cc3)c1=O)COC2
InChIInChI=1S/C20H17N3O6S/c24-15(25)7-22-18(27)16-17(26)13-9-29-10-14(13)23(20(16)28)8-11-1-3-12(4-2-11)19-21-5-6-30-19/h1-6,26H,7-10H2,(H,22,27)(H,24,25)
InChIKeyIEGBZBUOFQMDHA-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.57
Rot. Bonds6

About 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 68785370) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID68785370
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4nccs4)cc3)c1=O)COC2
InChIInChI=1S/C20H17N3O6S/c24-15(25)7-22-18(27)16-17(26)13-9-29-10-14(13)23(20(16)28)8-11-1-3-12(4-2-11)19-21-5-6-30-19/h1-6,26H,7-10H2,(H,22,27)(H,24,25)
InChIKeyIEGBZBUOFQMDHA-UHFFFAOYSA-N
XLogP1.57
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 68785370) is 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4nccs4)cc3)c1=O)COC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is IEGBZBUOFQMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c24-15(25)7-22-18(27)16-17(26)13-9-29-10-14(13)23(20(16)28)8-11-1-3-12(4-2-11)19-21-5-6-30-19/h1-6,26H,7-10H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 427.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68785370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).