5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C22H14Cl3NO5S — CID 159678018

IUPAC5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H14Cl3NO5S/c1-10(18-14(24)3-2-4-15(18)25)31-12-5-6-13(23)16(8-12)26-17(27)7-11-9-32-20(22(29)30)19(11)21(26)28/h2-6,8-10H,7H2,1H3,(H,29,30)
InChIKeyMUVWYRPNGDBBOI-UHFFFAOYSA-N
MW510.78 g/mol
LogP6.28
Rot. Bonds5

About 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 159678018) has the molecular formula C22H14Cl3NO5S and a molecular weight of 510.78 g/mol. Its IUPAC name is 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID159678018
Molecular FormulaC22H14Cl3NO5S
Molecular Weight510.78 g/mol
Exact Mass508.97
IUPAC Name5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H14Cl3NO5S/c1-10(18-14(24)3-2-4-15(18)25)31-12-5-6-13(23)16(8-12)26-17(27)7-11-9-32-20(22(29)30)19(11)21(26)28/h2-6,8-10H,7H2,1H3,(H,29,30)
InChIKeyMUVWYRPNGDBBOI-UHFFFAOYSA-N
XLogP6.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.78
LogP ≤ 56.28
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-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 159678018) is 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CC(Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is MUVWYRPNGDBBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NO5S/c1-10(18-14(24)3-2-4-15(18)25)31-12-5-6-13(23)16(8-12)26-17(27)7-11-9-32-20(22(29)30)19(11)21(26)28/h2-6,8-10H,7H2,1H3,(H,29,30).
What are the key properties of 5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 510.78 g/mol, XLogP of 6.28, 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-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 159678018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).