5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid

C24H19Cl2NO9S — CID 118327987

IUPAC5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)cc1C(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H19Cl2NO9S/c25-14-9-11-8-13(24(34)35-22(11)20(26)21(14)31)16-10-12(23(32)33)15(37-16)4-2-1-3-5-19(30)36-27-17(28)6-7-18(27)29/h8-10,31H,1-7H2,(H,32,33)
InChIKeyWKEDTUYPYPMARV-UHFFFAOYSA-N
MW568.39 g/mol
LogP4.94
Rot. Bonds9

About 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid

5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid (PubChem CID 118327987) has the molecular formula C24H19Cl2NO9S and a molecular weight of 568.39 g/mol. Its IUPAC name is 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid
PubChem CID118327987
Molecular FormulaC24H19Cl2NO9S
Molecular Weight568.39 g/mol
Exact Mass567.02
IUPAC Name5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid
SMILESO=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)cc1C(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H19Cl2NO9S/c25-14-9-11-8-13(24(34)35-22(11)20(26)21(14)31)16-10-12(23(32)33)15(37-16)4-2-1-3-5-19(30)36-27-17(28)6-7-18(27)29/h8-10,31H,1-7H2,(H,32,33)
InChIKeyWKEDTUYPYPMARV-UHFFFAOYSA-N
XLogP4.94
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 58571982
5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid
CID 59524785
6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid
CID 59524745
5-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
CID 59524756
5-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
CID 91170002
(2,5-dioxopyrrolidin-1-yl) 6-(2,4,5-trichlorophenoxy)hexanoate
CID 23078138
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 56592054
(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate
CID 58571975
(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
CID 58571995
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid (CID 118327987) is 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid is O=C(CCCCCc1sc(-c2cc3cc(Cl)c(O)c(Cl)c3oc2=O)cc1C(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid?
The InChIKey is WKEDTUYPYPMARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO9S/c25-14-9-11-8-13(24(34)35-22(11)20(26)21(14)31)16-10-12(23(32)33)15(37-16)4-2-1-3-5-19(30)36-27-17(28)6-7-18(27)29/h8-10,31H,1-7H2,(H,32,33).
What are the key properties of 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid?
5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid has a molecular weight of 568.39 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 118327987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).