(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate

C20H13Cl2NO6S — CID 58571982

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
SMILESCc1c(Cl)cc2cc(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1Cl
InChIInChI=1S/C20H13Cl2NO6S/c1-9-13(21)7-10-6-12(20(27)28-19(10)18(9)22)14-3-2-11(30-14)8-17(26)29-23-15(24)4-5-16(23)25/h2-3,6-7H,4-5,8H2,1H3
InChIKeyCMAGQVPUOBTWMD-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.29
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate (PubChem CID 58571982) has the molecular formula C20H13Cl2NO6S and a molecular weight of 466.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
PubChem CID58571982
Molecular FormulaC20H13Cl2NO6S
Molecular Weight466.30 g/mol
Exact Mass464.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
SMILESCc1c(Cl)cc2cc(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1Cl
InChIInChI=1S/C20H13Cl2NO6S/c1-9-13(21)7-10-6-12(20(27)28-19(10)18(9)22)14-3-2-11(30-14)8-17(26)29-23-15(24)4-5-16(23)25/h2-3,6-7H,4-5,8H2,1H3
InChIKeyCMAGQVPUOBTWMD-UHFFFAOYSA-N
XLogP4.29
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 56592054
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-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate
CID 58571975
(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) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
CID 3375794
(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) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
CID 58571992
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
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
(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
CID 122576690
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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate (CID 58571982) is (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate is Cc1c(Cl)cc2cc(-c3ccc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate?
The InChIKey is CMAGQVPUOBTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO6S/c1-9-13(21)7-10-6-12(20(27)28-19(10)18(9)22)14-3-2-11(30-14)8-17(26)29-23-15(24)4-5-16(23)25/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate has a molecular weight of 466.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate is sourced from PubChem (CID 58571982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).