3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

C16H12N2O4S — CID 756804

IUPAC3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1
InChIInChI=1S/C16H12N2O4S/c1-7-2-4-8(5-3-7)12(19)13-11(17)9-6-10(16(21)22)14(20)18-15(9)23-13/h2-6H,17H2,1H3,(H,18,20)(H,21,22)
InChIKeyMWXURIQYBAQSNT-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.41
Rot. Bonds3

About 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 756804) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID756804
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1
InChIInChI=1S/C16H12N2O4S/c1-7-2-4-8(5-3-7)12(19)13-11(17)9-6-10(16(21)22)14(20)18-15(9)23-13/h2-6H,17H2,1H3,(H,18,20)(H,21,22)
InChIKeyMWXURIQYBAQSNT-UHFFFAOYSA-N
XLogP2.41
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid (CID 756804) is 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid is Cc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1.
What is the InChIKey of 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is MWXURIQYBAQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-7-2-4-8(5-3-7)12(19)13-11(17)9-6-10(16(21)22)14(20)18-15(9)23-13/h2-6H,17H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylbenzoyl)-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 756804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).