N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide

C17H12ClF2NOS — CID 87005686

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCc1csc2ccccc12)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H12ClF2NOS/c18-13-8-15(20)14(19)7-12(13)17(22)21-6-5-10-9-23-16-4-2-1-3-11(10)16/h1-4,7-9H,5-6H2,(H,21,22)
InChIKeyQBLKSLXIHYTPND-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.81
Rot. Bonds4

About N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide

N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 87005686) has the molecular formula C17H12ClF2NOS and a molecular weight of 351.81 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
PubChem CID87005686
Molecular FormulaC17H12ClF2NOS
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(NCCc1csc2ccccc12)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H12ClF2NOS/c18-13-8-15(20)14(19)7-12(13)17(22)21-6-5-10-9-23-16-4-2-1-3-11(10)16/h1-4,7-9H,5-6H2,(H,21,22)
InChIKeyQBLKSLXIHYTPND-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide 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-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021
N-[2-(1-benzothiophen-3-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 112836987
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxy-3-methoxybenzamide
CID 87005563
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-fluorophenoxy)propanamide
CID 87005696
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
2-chloro-4,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110909050
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2-chlorophenyl)methyl]-1-methylurea
CID 112838134

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide (CID 87005686) is N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide is O=C(NCCc1csc2ccccc12)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is QBLKSLXIHYTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NOS/c18-13-8-15(20)14(19)7-12(13)17(22)21-6-5-10-9-23-16-4-2-1-3-11(10)16/h1-4,7-9H,5-6H2,(H,21,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 351.81 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 87005686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).