N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide

C12H17Cl2NOS — CID 103405838

IUPACN-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide
SMILESCCCCN(CCCl)C(=O)c1scc(C)c1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3
InChIKeyTZSPLTKXWTTYCJ-UHFFFAOYSA-N
MW294.25 g/mol
LogP4.19
Rot. Bonds6

About N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide

N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide (PubChem CID 103405838) has the molecular formula C12H17Cl2NOS and a molecular weight of 294.25 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide
PubChem CID103405838
Molecular FormulaC12H17Cl2NOS
Molecular Weight294.25 g/mol
Exact Mass293.04
IUPAC NameN-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide
SMILESCCCCN(CCCl)C(=O)c1scc(C)c1Cl
InChIInChI=1S/C12H17Cl2NOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3
InChIKeyTZSPLTKXWTTYCJ-UHFFFAOYSA-N
XLogP4.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-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

N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
CID 103405901
3-chloro-N-(3-chloropropyl)-N-ethyl-4-methylthiophene-2-carboxamide
CID 103406170
N-butyl-N-(2-chloroethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198714
methyl 2-[(3-chloro-4-methylthiophene-2-carbonyl)-ethylamino]acetate
CID 103403990
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-methylthiophene-2-carboxamide
CID 103403343
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
3-chloro-N-(1-chloro-2-methylpropan-2-yl)-N,4-dimethylthiophene-2-carboxamide
CID 103406176
N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
CID 63390664
3-chloro-N-(3-hydroxybutyl)-N,4-dimethylthiophene-2-carboxamide
CID 103403296
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-4-methylthiophene-2-carboxamide
CID 103405905

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide (CID 103405838) is N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide is CCCCN(CCCl)C(=O)c1scc(C)c1Cl.
What is the InChIKey of N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide?
The InChIKey is TZSPLTKXWTTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NOS/c1-3-4-6-15(7-5-13)12(16)11-10(14)9(2)8-17-11/h8H,3-7H2,1-2H3.
What are the key properties of N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide?
N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide has a molecular weight of 294.25 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2-chloroethyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103405838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).