N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline

C17H13BrClNS — CID 102832866

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
SMILESClc1sc(CNc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C17H13BrClNS/c18-16-10-15(21-17(16)19)11-20-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyYUHUPDYRGQOIGS-UHFFFAOYSA-N
MW378.72 g/mol
LogP6.44
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline (PubChem CID 102832866) has the molecular formula C17H13BrClNS and a molecular weight of 378.72 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
PubChem CID102832866
Molecular FormulaC17H13BrClNS
Molecular Weight378.72 g/mol
Exact Mass376.96
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
SMILESClc1sc(CNc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C17H13BrClNS/c18-16-10-15(21-17(16)19)11-20-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyYUHUPDYRGQOIGS-UHFFFAOYSA-N
XLogP6.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline 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-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 102833022
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
CID 102831512
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 102832473

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline (CID 102832866) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline is Clc1sc(CNc2ccc(-c3ccccc3)cc2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline?
The InChIKey is YUHUPDYRGQOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNS/c18-16-10-15(21-17(16)19)11-20-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,20H,11H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline has a molecular weight of 378.72 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline is sourced from PubChem (CID 102832866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).