N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide

C14H15Cl2NOS — CID 107867741

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H15Cl2NOS/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)19-12/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyYWSHLRYSVTWBJB-UHFFFAOYSA-N
MW316.25 g/mol
LogP4.26
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 107867741) has the molecular formula C14H15Cl2NOS and a molecular weight of 316.25 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID107867741
Molecular FormulaC14H15Cl2NOS
Molecular Weight316.25 g/mol
Exact Mass315.03
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H15Cl2NOS/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)19-12/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKeyYWSHLRYSVTWBJB-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-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-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114304496
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 42022646
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
CID 107157129
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide (CID 107867741) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide is CCC(CCl)(CCl)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YWSHLRYSVTWBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NOS/c1-2-14(8-15,9-16)17-13(18)12-7-10-5-3-4-6-11(10)19-12/h3-7H,2,8-9H2,1H3,(H,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 316.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107867741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).