4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C16H12ClNO5S — CID 138512810

IUPAC4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1Cl
InChIInChI=1S/C16H12ClNO5S/c1-23-11-3-2-8(6-9(11)17)7-18-10-4-5-24-14(10)12(16(21)22)13(19)15(18)20/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeySBPOZEXMZMAOEW-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.18
Rot. Bonds4

About 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512810) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512810
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1Cl
InChIInChI=1S/C16H12ClNO5S/c1-23-11-3-2-8(6-9(11)17)7-18-10-4-5-24-14(10)12(16(21)22)13(19)15(18)20/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeySBPOZEXMZMAOEW-UHFFFAOYSA-N
XLogP3.18
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512810) is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is COc1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is SBPOZEXMZMAOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c1-23-11-3-2-8(6-9(11)17)7-18-10-4-5-24-14(10)12(16(21)22)13(19)15(18)20/h2-6,19H,7H2,1H3,(H,21,22).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 365.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).