2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide

C9H6ClN3OS — CID 2427273

IUPAC2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide
SMILESCc1c(C#N)sc(NC(=O)CCl)c1C#N
InChIInChI=1S/C9H6ClN3OS/c1-5-6(3-11)9(13-8(14)2-10)15-7(5)4-12/h2H2,1H3,(H,13,14)
InChIKeyYJFWQWAWGIMLCU-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.98
Rot. Bonds2

About 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide

2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide (PubChem CID 2427273) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide
PubChem CID2427273
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide
SMILESCc1c(C#N)sc(NC(=O)CCl)c1C#N
InChIInChI=1S/C9H6ClN3OS/c1-5-6(3-11)9(13-8(14)2-10)15-7(5)4-12/h2H2,1H3,(H,13,14)
InChIKeyYJFWQWAWGIMLCU-UHFFFAOYSA-N
XLogP1.98
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide (CID 2427273) is 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide is Cc1c(C#N)sc(NC(=O)CCl)c1C#N.
What is the InChIKey of 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide?
The InChIKey is YJFWQWAWGIMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c1-5-6(3-11)9(13-8(14)2-10)15-7(5)4-12/h2H2,1H3,(H,13,14).
What are the key properties of 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide?
2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide has a molecular weight of 239.69 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dicyano-4-methylthiophen-2-yl)acetamide is sourced from PubChem (CID 2427273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).