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

C26H21N3O5S — CID 54747787

IUPAC2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cccc5ncccc45)cc3)c1=O)CSC2
InChIInChI=1S/C26H21N3O5S/c30-22(31)11-28-25(33)23-24(32)19-13-35-14-21(19)29(26(23)34)12-15-6-8-16(9-7-15)17-3-1-5-20-18(17)4-2-10-27-20/h1-10,32H,11-14H2,(H,28,33)(H,30,31)
InChIKeyRKQVJZXIEOWNOJ-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.38
Rot. Bonds6

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

2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747787) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747787
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cccc5ncccc45)cc3)c1=O)CSC2
InChIInChI=1S/C26H21N3O5S/c30-22(31)11-28-25(33)23-24(32)19-13-35-14-21(19)29(26(23)34)12-15-6-8-16(9-7-15)17-3-1-5-20-18(17)4-2-10-27-20/h1-10,32H,11-14H2,(H,28,33)(H,30,31)
InChIKeyRKQVJZXIEOWNOJ-UHFFFAOYSA-N
XLogP3.38
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.38
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-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747787) is 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)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-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4cccc5ncccc45)cc3)c1=O)CSC2.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is RKQVJZXIEOWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c30-22(31)11-28-25(33)23-24(32)19-13-35-14-21(19)29(26(23)34)12-15-6-8-16(9-7-15)17-3-1-5-20-18(17)4-2-10-27-20/h1-10,32H,11-14H2,(H,28,33)(H,30,31).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 487.54 g/mol, XLogP of 3.38, 6 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-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).