N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide

C15H24ClNOS — CID 55186305

IUPACN-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide
SMILESCCC(CC)N(CCCl)C(=O)CCCc1cccs1
InChIInChI=1S/C15H24ClNOS/c1-3-13(4-2)17(11-10-16)15(18)9-5-7-14-8-6-12-19-14/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeyLWJHBZBQFUOBGA-UHFFFAOYSA-N
MW301.88 g/mol
LogP4.33
Rot. Bonds9

About N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide

N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide (PubChem CID 55186305) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide
PubChem CID55186305
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide
SMILESCCC(CC)N(CCCl)C(=O)CCCc1cccs1
InChIInChI=1S/C15H24ClNOS/c1-3-13(4-2)17(11-10-16)15(18)9-5-7-14-8-6-12-19-14/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeyLWJHBZBQFUOBGA-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide 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

4-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 63308182
N-butan-2-yl-N-methyl-4-thiophen-2-ylbutanamide
CID 78854172
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
N-(2-chloroethyl)-N-cyclohexyl-4-thiophen-2-ylbutanamide
CID 63391703
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
N-(2-hydroxyethyl)-N-propan-2-yl-3-thiophen-2-ylpropanamide
CID 43573458
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295
2-[ethyl(4-thiophen-2-ylbutanoyl)amino]-2-methylpropanoic acid
CID 55123769
N-(2-cyanopropyl)-N-ethyl-4-thiophen-2-ylbutanamide
CID 54979623
4-chloro-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55204256
2-[2-methylpropyl(4-thiophen-2-ylbutanoyl)amino]acetic acid
CID 55135864
3-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289693

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide (CID 55186305) is N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide is CCC(CC)N(CCCl)C(=O)CCCc1cccs1.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide?
The InChIKey is LWJHBZBQFUOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-3-13(4-2)17(11-10-16)15(18)9-5-7-14-8-6-12-19-14/h6,8,12-13H,3-5,7,9-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide?
N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide has a molecular weight of 301.88 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 55186305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).