3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C23H20ClNO6S — CID 53046980

IUPAC3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20ClNO6S/c1-29-15-8-12(9-16(30-2)20(15)31-3)14-10-17(26)25-19-18(11-4-6-13(24)7-5-11)22(23(27)28)32-21(14)19/h4-9,14H,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyKELDEWCYLZFMGC-UHFFFAOYSA-N
MW473.93 g/mol
LogP5.27
Rot. Bonds6

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

3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046980) has the molecular formula C23H20ClNO6S and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53046980
Molecular FormulaC23H20ClNO6S
Molecular Weight473.93 g/mol
Exact Mass473.07
IUPAC Name3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20ClNO6S/c1-29-15-8-12(9-16(30-2)20(15)31-3)14-10-17(26)25-19-18(11-4-6-13(24)7-5-11)22(23(27)28)32-21(14)19/h4-9,14H,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyKELDEWCYLZFMGC-UHFFFAOYSA-N
XLogP5.27
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046980) is 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is KELDEWCYLZFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO6S/c1-29-15-8-12(9-16(30-2)20(15)31-3)14-10-17(26)25-19-18(11-4-6-13(24)7-5-11)22(23(27)28)32-21(14)19/h4-9,14H,10H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 473.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).