4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C22H17NO5S2 — CID 164972064

IUPAC4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(c1ccccc1)S(=O)c1cccc(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H17NO5S2/c1-13(14-6-3-2-4-7-14)30(28)17-9-5-8-16(11-17)23-18(24)10-15-12-29-20(22(26)27)19(15)21(23)25/h2-9,11-13H,10H2,1H3,(H,26,27)
InChIKeyDGLAJLGRIJAPHP-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.04
Rot. Bonds5

About 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid

4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 164972064) has the molecular formula C22H17NO5S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID164972064
Molecular FormulaC22H17NO5S2
Molecular Weight439.51 g/mol
Exact Mass439.05
IUPAC Name4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(c1ccccc1)S(=O)c1cccc(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H17NO5S2/c1-13(14-6-3-2-4-7-14)30(28)17-9-5-8-16(11-17)23-18(24)10-15-12-29-20(22(26)27)19(15)21(23)25/h2-9,11-13H,10H2,1H3,(H,26,27)
InChIKeyDGLAJLGRIJAPHP-UHFFFAOYSA-N
XLogP4.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.04
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 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 164972064) is 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CC(c1ccccc1)S(=O)c1cccc(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1.
What is the InChIKey of 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is DGLAJLGRIJAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S2/c1-13(14-6-3-2-4-7-14)30(28)17-9-5-8-16(11-17)23-18(24)10-15-12-29-20(22(26)27)19(15)21(23)25/h2-9,11-13H,10H2,1H3,(H,26,27).
What are the key properties of 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-5-[3-(1-phenylethylsulfinyl)phenyl]-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164972064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).