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

C22H14ClNO5S — CID 165092330

IUPAC5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H14ClNO5S/c23-15-7-6-13(17(25)8-12-4-2-1-3-5-12)9-16(15)24-19(26)10-18-20(21(24)27)14(11-30-18)22(28)29/h1-7,9,11H,8,10H2,(H,28,29)
InChIKeyWXSDXXDGFZPSIZ-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.25
Rot. Bonds5

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

5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid (PubChem CID 165092330) has the molecular formula C22H14ClNO5S and a molecular weight of 439.88 g/mol. Its IUPAC name is 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
PubChem CID165092330
Molecular FormulaC22H14ClNO5S
Molecular Weight439.88 g/mol
Exact Mass439.03
IUPAC Name5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
SMILESO=C(Cc1ccccc1)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1
InChIInChI=1S/C22H14ClNO5S/c23-15-7-6-13(17(25)8-12-4-2-1-3-5-12)9-16(15)24-19(26)10-18-20(21(24)27)14(11-30-18)22(28)29/h1-7,9,11H,8,10H2,(H,28,29)
InChIKeyWXSDXXDGFZPSIZ-UHFFFAOYSA-N
XLogP4.25
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-5-[methyl(pyridin-2-yl)sulfamoyl]phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid
CID 164949430
5-[2-chloro-5-(2-methyl-2-phenylpropanoyl)phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 164955660
3-[2-chloro-5-(2-phenylacetyl)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58021963
1-methyl-5-(2-phenylacetyl)-3H-indol-2-one
CID 43339443
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
CID 81296102
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159186169
5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
CID 159678018
2-phenyl-1-(2,4,6-trichlorophenyl)ethanone
CID 105349057
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid (CID 165092330) is 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid is O=C(Cc1ccccc1)c1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1.
What is the InChIKey of 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
The InChIKey is WXSDXXDGFZPSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO5S/c23-15-7-6-13(17(25)8-12-4-2-1-3-5-12)9-16(15)24-19(26)10-18-20(21(24)27)14(11-30-18)22(28)29/h1-7,9,11H,8,10H2,(H,28,29).
What are the key properties of 5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-(2-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid has a molecular weight of 439.88 g/mol, XLogP of 4.25, 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-phenylacetyl)phenyl]-4,6-dioxo-7H-thieno[3,2-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165092330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).