(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

C54H44Br2N10O10S4 — CID 159095136

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESCc1csc(-c2c(-c3ccc[n+](CCC(=O)ON4C(=O)CCC4=O)c3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(-c2c(-c3cccnc3)nc(-c3ccc(C)s3)c3nonc23)c1.O=C(CCBr)ON1C(=O)CCC1=O.[Br-]
InChIInChI=1S/C27H22N5O5S2.C20H14N4OS2.C7H8BrNO4.BrH/c1-15-12-19(38-14-15)23-24(28-25(18-6-5-16(2)39-18)27-26(23)29-37-30-27)17-4-3-10-31(13-17)11-9-22(35)36-32-20(33)7-8-21(32)34;1-11-8-15(26-10-11)16-17(13-4-3-7-21-9-13)22-18(14-6-5-12(2)27-14)20-19(16)23-25-24-20;8-4-3-7(12)13-9-5(10)1-2-6(9)11;/h3-6,10,12-14H,7-9,11H2,1-2H3;3-10H,1-2H3;1-4H2;1H/q+1;;;/p-1
InChIKeyFUEYEGWOPYOJLJ-UHFFFAOYSA-M
MW1281.08 g/mol
LogP7.78
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (PubChem CID 159095136) has the molecular formula C54H44Br2N10O10S4 and a molecular weight of 1281.08 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
PubChem CID159095136
Molecular FormulaC54H44Br2N10O10S4
Molecular Weight1281.08 g/mol
Exact Mass1278.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESCc1csc(-c2c(-c3ccc[n+](CCC(=O)ON4C(=O)CCC4=O)c3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(-c2c(-c3cccnc3)nc(-c3ccc(C)s3)c3nonc23)c1.O=C(CCBr)ON1C(=O)CCC1=O.[Br-]
InChIInChI=1S/C27H22N5O5S2.C20H14N4OS2.C7H8BrNO4.BrH/c1-15-12-19(38-14-15)23-24(28-25(18-6-5-16(2)39-18)27-26(23)29-37-30-27)17-4-3-10-31(13-17)11-9-22(35)36-32-20(33)7-8-21(32)34;1-11-8-15(26-10-11)16-17(13-4-3-7-21-9-13)22-18(14-6-5-12(2)27-14)20-19(16)23-25-24-20;8-4-3-7(12)13-9-5(10)1-2-6(9)11;/h3-6,10,12-14H,7-9,11H2,1-2H3;3-10H,1-2H3;1-4H2;1H/q+1;;;/p-1
InChIKeyFUEYEGWOPYOJLJ-UHFFFAOYSA-M
XLogP7.78
TPSA247.75 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.08
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (CID 159095136) is (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is Cc1csc(-c2c(-c3ccc[n+](CCC(=O)ON4C(=O)CCC4=O)c3)nc(-c3ccc(C)s3)c3nonc23)c1.Cc1csc(-c2c(-c3cccnc3)nc(-c3ccc(C)s3)c3nonc23)c1.O=C(CCBr)ON1C(=O)CCC1=O.[Br-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The InChIKey is FUEYEGWOPYOJLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N5O5S2.C20H14N4OS2.C7H8BrNO4.BrH/c1-15-12-19(38-14-15)23-24(28-25(18-6-5-16(2)39-18)27-26(23)29-37-30-27)17-4-3-10-31(13-17)11-9-22(35)36-32-20(33)7-8-21(32)34;1-11-8-15(26-10-11)16-17(13-4-3-7-21-9-13)22-18(14-6-5-12(2)27-14)20-19(16)23-25-24-20;8-4-3-7(12)13-9-5(10)1-2-6(9)11;/h3-6,10,12-14H,7-9,11H2,1-2H3;3-10H,1-2H3;1-4H2;1H/q+1;;;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
(2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide has a molecular weight of 1281.08 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-bromopropanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]propanoate;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is sourced from PubChem (CID 159095136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).