N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide

C13H10ClFN2O3S — CID 61041246

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2O3S/c1-7(11-4-5-12(14)21-11)16-13(18)9-6-8(15)2-3-10(9)17(19)20/h2-7H,1H3,(H,16,18)
InChIKeySKLORCLJFSICDB-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.94
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide (PubChem CID 61041246) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
PubChem CID61041246
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2O3S/c1-7(11-4-5-12(14)21-11)16-13(18)9-6-8(15)2-3-10(9)17(19)20/h2-7H,1H3,(H,16,18)
InChIKeySKLORCLJFSICDB-UHFFFAOYSA-N
XLogP3.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide 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-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 46401604
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
CID 115681363
5-chloro-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 51938203
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 47168597
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-hydroxybenzamide
CID 106501533
2-amino-5-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 61471804
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide (CID 61041246) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide is CC(NC(=O)c1cc(F)ccc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide?
The InChIKey is SKLORCLJFSICDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c1-7(11-4-5-12(14)21-11)16-13(18)9-6-8(15)2-3-10(9)17(19)20/h2-7H,1H3,(H,16,18).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide has a molecular weight of 328.75 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 61041246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).