N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C13H13N3O3S — CID 7520828

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2C(=O)CCC2=O)c(C#N)c1C
InChIInChI=1S/C13H13N3O3S/c1-7-8(2)20-13(9(7)5-14)15-10(17)6-16-11(18)3-4-12(16)19/h3-4,6H2,1-2H3,(H,15,17)
InChIKeyVKVBQHBGNOPHGF-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.32
Rot. Bonds3

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 7520828) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID7520828
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCc1sc(NC(=O)CN2C(=O)CCC2=O)c(C#N)c1C
InChIInChI=1S/C13H13N3O3S/c1-7-8(2)20-13(9(7)5-14)15-10(17)6-16-11(18)3-4-12(16)19/h3-4,6H2,1-2H3,(H,15,17)
InChIKeyVKVBQHBGNOPHGF-UHFFFAOYSA-N
XLogP1.32
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 7520828) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is Cc1sc(NC(=O)CN2C(=O)CCC2=O)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is VKVBQHBGNOPHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-8(2)20-13(9(7)5-14)15-10(17)6-16-11(18)3-4-12(16)19/h3-4,6H2,1-2H3,(H,15,17).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 291.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 7520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).