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

C16H11ClFNO3S — CID 141156713

IUPAC4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1cc2c(Cl)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1
InChIInChI=1S/C16H11ClFNO3S/c1-8-5-11-13(17)12(16(21)22)14(20)19(15(11)23-8)7-9-3-2-4-10(18)6-9/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFGUNVOUAFGZGEG-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.91
Rot. Bonds3

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

4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 141156713) has the molecular formula C16H11ClFNO3S and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID141156713
Molecular FormulaC16H11ClFNO3S
Molecular Weight351.79 g/mol
Exact Mass351.01
IUPAC Name4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1cc2c(Cl)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1
InChIInChI=1S/C16H11ClFNO3S/c1-8-5-11-13(17)12(16(21)22)14(20)19(15(11)23-8)7-9-3-2-4-10(18)6-9/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFGUNVOUAFGZGEG-UHFFFAOYSA-N
XLogP3.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid with MolForge

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Related Compounds

4-Chloro-7-(3-fluoro-benzyl)-2-methyl-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid ethyl ester
CID 59702079
7-(3-Fluoro-benzyl)-4-hydroxy-2-methyl-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid ethyl ester
CID 59702099
7-Chloro-4-[(3-fluorophenyl)methyl]-5-oxothieno[3,2-b]pyridine-6-carboxylic acid
CID 140517839
4-Chloro-7-[(3-fluorophenyl)methyl]-2-methylthieno[2,3-b]pyridin-6-one
CID 141156712
7-[(3-Fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 150385627
4-(2-Chlorophenyl)-6,7-dihydro-2-ethyl-7-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 19787178
4-(2-chlorophenyl)-2-ethyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylic acid
CID 19787194
7-Benzyl-4-hydroxy-3-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 150602141
7-Benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 151457446
2-Ethyl-7-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 153807801
7-Benzyl-2-ethyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 159031949

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 141156713) is 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is Cc1cc2c(Cl)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1.
What is the InChIKey of 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FGUNVOUAFGZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3S/c1-8-5-11-13(17)12(16(21)22)14(20)19(15(11)23-8)7-9-3-2-4-10(18)6-9/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 351.79 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(3-fluorophenyl)methyl]-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 141156713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).