2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

C16H11NO4S — CID 18672006

IUPAC2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1c(C(=O)c2ccccc2)sc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C16H11NO4S/c1-8-11-13(19)10(16(20)21)7-17-15(11)22-14(8)12(18)9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyDNOXPDVVRQYGBR-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.83
Rot. Bonds3

About 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid

2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 18672006) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID18672006
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1c(C(=O)c2ccccc2)sc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C16H11NO4S/c1-8-11-13(19)10(16(20)21)7-17-15(11)22-14(8)12(18)9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyDNOXPDVVRQYGBR-UHFFFAOYSA-N
XLogP2.83
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzoyl-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 21453648
(5-benzoyl-3,4-dimethylthieno[2,3-b]thiophen-2-yl)-phenylmethanone
CID 15414607
2-benzoyl-3-methyl-7-phenylthieno[2,3-b]pyridin-4-one
CID 141302111
3-amino-2-benzoyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 950368
3-benzoyl-4,5-dimethylthiophene-2-carboxylic acid
CID 11821344
2-ethyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 19100425
2-benzoyl-5-bromothiophene-3-carboxylic acid
CID 91881866
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
3-methyl-4-(1-phenylethenyl)thieno[2,3-c]pyridine-2-carboxylic acid
CID 139916046
(5-amino-4-prop-1-en-2-yl-1H-pyrrol-3-yl)-phenylmethanone
CID 123536363
3-methyl-2-phenyl-5-propan-2-yl-7H-thieno[2,3-b]pyridin-4-one
CID 18926391
6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 107577353

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid (CID 18672006) is 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid is Cc1c(C(=O)c2ccccc2)sc2[nH]cc(C(=O)O)c(=O)c12.
What is the InChIKey of 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is DNOXPDVVRQYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-8-11-13(19)10(16(20)21)7-17-15(11)22-14(8)12(18)9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid?
2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-methyl-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18672006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).