(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate

C21H14ClNO8S — CID 56592054

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)cc2cc1Cl
InChIInChI=1S/C21H14ClNO8S/c1-10(24)29-16-9-15-11(7-14(16)22)6-13(21(28)30-15)17-3-2-12(32-17)8-20(27)31-23-18(25)4-5-19(23)26/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyAQLSYQOGGLYNHY-UHFFFAOYSA-N
MW475.86 g/mol
LogP3.25
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate (PubChem CID 56592054) has the molecular formula C21H14ClNO8S and a molecular weight of 475.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
PubChem CID56592054
Molecular FormulaC21H14ClNO8S
Molecular Weight475.86 g/mol
Exact Mass475.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)cc2cc1Cl
InChIInChI=1S/C21H14ClNO8S/c1-10(24)29-16-9-15-11(7-14(16)22)6-13(21(28)30-15)17-3-2-12(32-17)8-20(27)31-23-18(25)4-5-19(23)26/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyAQLSYQOGGLYNHY-UHFFFAOYSA-N
XLogP3.25
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
(2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate
CID 56591691
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) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
CID 88872215
(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-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
CID 123599797
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
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
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
CID 58571992
(7-chloro-2-oxochromen-3-yl) acetate
CID 118378743
(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
CID 3375794

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate (CID 56592054) is (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate is CC(=O)Oc1cc2oc(=O)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)cc2cc1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The InChIKey is AQLSYQOGGLYNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO8S/c1-10(24)29-16-9-15-11(7-14(16)22)6-13(21(28)30-15)17-3-2-12(32-17)8-20(27)31-23-18(25)4-5-19(23)26/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate has a molecular weight of 475.86 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate is sourced from PubChem (CID 56592054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).