5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C24H18ClNO5S — CID 164955660

IUPAC5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(C)(C(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1ccccc1
InChIInChI=1S/C24H18ClNO5S/c1-24(2,15-6-4-3-5-7-15)21(28)13-8-9-16(25)17(10-13)26-18(27)11-14-12-32-20(23(30)31)19(14)22(26)29/h3-10,12H,11H2,1-2H3,(H,30,31)
InChIKeyBDCSDCCFSAJIJB-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.99
Rot. Bonds5

About 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 164955660) has the molecular formula C24H18ClNO5S and a molecular weight of 467.93 g/mol. Its IUPAC name is 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID164955660
Molecular FormulaC24H18ClNO5S
Molecular Weight467.93 g/mol
Exact Mass467.06
IUPAC Name5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(C)(C(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1ccccc1
InChIInChI=1S/C24H18ClNO5S/c1-24(2,15-6-4-3-5-7-15)21(28)13-8-9-16(25)17(10-13)26-18(27)11-14-12-32-20(23(30)31)19(14)22(26)29/h3-10,12H,11H2,1-2H3,(H,30,31)
InChIKeyBDCSDCCFSAJIJB-UHFFFAOYSA-N
XLogP4.99
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 164955660) is 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CC(C)(C(=O)c1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1ccccc1.
What is the InChIKey of 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is BDCSDCCFSAJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO5S/c1-24(2,15-6-4-3-5-7-15)21(28)13-8-9-16(25)17(10-13)26-18(27)11-14-12-32-20(23(30)31)19(14)22(26)29/h3-10,12H,11H2,1-2H3,(H,30,31).
What are the key properties of 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 467.93 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164955660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).