N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide

C9H9IN2OS — CID 78948475

IUPACN-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
SMILESCCN(CC#N)C(=O)c1csc(I)c1
InChIInChI=1S/C9H9IN2OS/c1-2-12(4-3-11)9(13)7-5-8(10)14-6-7/h5-6H,2,4H2,1H3
InChIKeyHIOLHJXFLUBLMX-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.34
Rot. Bonds3

About N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide

N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide (PubChem CID 78948475) has the molecular formula C9H9IN2OS and a molecular weight of 320.16 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
PubChem CID78948475
Molecular FormulaC9H9IN2OS
Molecular Weight320.16 g/mol
Exact Mass319.95
IUPAC NameN-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
SMILESCCN(CC#N)C(=O)c1csc(I)c1
InChIInChI=1S/C9H9IN2OS/c1-2-12(4-3-11)9(13)7-5-8(10)14-6-7/h5-6H,2,4H2,1H3
InChIKeyHIOLHJXFLUBLMX-UHFFFAOYSA-N
XLogP2.34
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-N,N-dipropylthiophene-3-carboxamide
CID 78948915
N-[3-(diethylamino)propyl]-N-ethyl-5-iodothiophene-3-carboxamide
CID 102993520
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 79683911
N-ethyl-5-iodo-N-(2-phenylethyl)thiophene-3-carboxamide
CID 78948452
N-ethyl-5-iodo-N-(piperidin-4-ylmethyl)thiophene-3-carboxamide
CID 79720840
N-cyclopropyl-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948757
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
N-cyclopentyl-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948393
N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide
CID 79685730
N-(cyanomethyl)-N-ethylquinoxaline-6-carboxamide
CID 55118335
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide (CID 78948475) is N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide is CCN(CC#N)C(=O)c1csc(I)c1.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide?
The InChIKey is HIOLHJXFLUBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2OS/c1-2-12(4-3-11)9(13)7-5-8(10)14-6-7/h5-6H,2,4H2,1H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide?
N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide has a molecular weight of 320.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 78948475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).