6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C21H13N3O4S2 — CID 138512901

IUPAC6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnc(-c3cccc4cnccc34)s2)c2ccsc12
InChIInChI=1S/C21H13N3O4S2/c25-17-16(21(27)28)18-15(5-7-29-18)24(20(17)26)10-12-9-23-19(30-12)14-3-1-2-11-8-22-6-4-13(11)14/h1-9,25H,10H2,(H,27,28)
InChIKeyIRADUMZLYZNLIA-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.19
Rot. Bonds4

About 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512901) has the molecular formula C21H13N3O4S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512901
Molecular FormulaC21H13N3O4S2
Molecular Weight435.49 g/mol
Exact Mass435.03
IUPAC Name6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnc(-c3cccc4cnccc34)s2)c2ccsc12
InChIInChI=1S/C21H13N3O4S2/c25-17-16(21(27)28)18-15(5-7-29-18)24(20(17)26)10-12-9-23-19(30-12)14-3-1-2-11-8-22-6-4-13(11)14/h1-9,25H,10H2,(H,27,28)
InChIKeyIRADUMZLYZNLIA-UHFFFAOYSA-N
XLogP4.19
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-hydroxy-5-oxo-4-[(6-phenyl-3-pyridinyl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138513008
6-hydroxy-5-oxo-4-[[1-(pyridin-4-ylmethyl)pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138512692
6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 138512670
6-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512980
4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512801
4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 164820291
ethyl 6-butoxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate;6-hydroxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;methane
CID 165007544
CID 164984844
CID 164984844
6-hydroxy-4-[[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512822
6-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512982
6-butoxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;6-hydroxy-5-oxo-4-[(1-phenyltriazol-4-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 165048823
6-hydroxy-4-(oxan-4-ylmethyl)-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138512802

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512901) is 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cnc(-c3cccc4cnccc34)s2)c2ccsc12.
What is the InChIKey of 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is IRADUMZLYZNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4S2/c25-17-16(21(27)28)18-15(5-7-29-18)24(20(17)26)10-12-9-23-19(30-12)14-3-1-2-11-8-22-6-4-13(11)14/h1-9,25H,10H2,(H,27,28).
What are the key properties of 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 435.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(2-isoquinolin-5-yl-1,3-thiazol-5-yl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).