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

C25H22ClNO7S — CID 159186169

IUPAC5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]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)c1ccccc1OCCCO
InChIInChI=1S/C25H22ClNO7S/c1-14(17-5-2-3-6-20(17)33-10-4-9-28)34-16-7-8-18(26)19(12-16)27-21(29)11-15-13-35-23(25(31)32)22(15)24(27)30/h2-3,5-8,12-14,28H,4,9-11H2,1H3,(H,31,32)
InChIKeyKNNAQSSICMEZNJ-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.73
Rot. Bonds9

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

5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 159186169) has the molecular formula C25H22ClNO7S and a molecular weight of 515.97 g/mol. Its IUPAC name is 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID159186169
Molecular FormulaC25H22ClNO7S
Molecular Weight515.97 g/mol
Exact Mass515.08
IUPAC Name5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]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)c1ccccc1OCCCO
InChIInChI=1S/C25H22ClNO7S/c1-14(17-5-2-3-6-20(17)33-10-4-9-28)34-16-7-8-18(26)19(12-16)27-21(29)11-15-13-35-23(25(31)32)22(15)24(27)30/h2-3,5-8,12-14,28H,4,9-11H2,1H3,(H,31,32)
InChIKeyKNNAQSSICMEZNJ-UHFFFAOYSA-N
XLogP4.73
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 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) is 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]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-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]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)c1ccccc1OCCCO.
What is the InChIKey of 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is KNNAQSSICMEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO7S/c1-14(17-5-2-3-6-20(17)33-10-4-9-28)34-16-7-8-18(26)19(12-16)27-21(29)11-15-13-35-23(25(31)32)22(15)24(27)30/h2-3,5-8,12-14,28H,4,9-11H2,1H3,(H,31,32).
What are the key properties of 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 515.97 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[1-[2-(3-hydroxypropoxy)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 159186169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).