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

C24H22ClNO10S2 — CID 59524756

IUPAC5-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
SMILESCc1c(-c2cc(S(=O)(=O)O)c(CCCCCC(=O)ON3C(=O)CCC3=O)s2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C24H22ClNO10S2/c1-12-13-9-14(25)15(27)10-16(13)35-24(31)23(12)18-11-19(38(32,33)34)17(37-18)5-3-2-4-6-22(30)36-26-20(28)7-8-21(26)29/h9-11,27H,2-8H2,1H3,(H,32,33,34)
InChIKeyCQRQQOIKILWRNN-UHFFFAOYSA-N
MW584.02 g/mol
LogP4.15
Rot. Bonds9

About 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

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 (PubChem CID 59524756) has the molecular formula C24H22ClNO10S2 and a molecular weight of 584.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
PubChem CID59524756
Molecular FormulaC24H22ClNO10S2
Molecular Weight584.02 g/mol
Exact Mass583.04
IUPAC Name5-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-sulfonic acid
SMILESCc1c(-c2cc(S(=O)(=O)O)c(CCCCCC(=O)ON3C(=O)CCC3=O)s2)c(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C24H22ClNO10S2/c1-12-13-9-14(25)15(27)10-16(13)35-24(31)23(12)18-11-19(38(32,33)34)17(37-18)5-3-2-4-6-22(30)36-26-20(28)7-8-21(26)29/h9-11,27H,2-8H2,1H3,(H,32,33,34)
InChIKeyCQRQQOIKILWRNN-UHFFFAOYSA-N
XLogP4.15
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.02
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
CID 58571995
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
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
16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 71468135
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
CID 130421610
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 6-(4-chloro-3,5-dimethylphenoxy)hexanoate
CID 10270350
5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid
CID 130433612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cc(S(=O)(=O)O)c(CCCCCC(=O)ON3C(=O)CCC3=O)s2)c(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is CQRQQOIKILWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO10S2/c1-12-13-9-14(25)15(27)10-16(13)35-24(31)23(12)18-11-19(38(32,33)34)17(37-18)5-3-2-4-6-22(30)36-26-20(28)7-8-21(26)29/h9-11,27H,2-8H2,1H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 584.02 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59524756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).