4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline

C16H13BrClNS2 — CID 43758835

IUPAC4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC(c1cccs1)c1ccc(Cl)s1
InChIInChI=1S/C16H13BrClNS2/c1-10-9-11(17)4-5-12(10)19-16(13-3-2-8-20-13)14-6-7-15(18)21-14/h2-9,16,19H,1H3
InChIKeyLYJCFSVLXOAJBD-UHFFFAOYSA-N
MW398.78 g/mol
LogP6.74
Rot. Bonds4

About 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline

4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline (PubChem CID 43758835) has the molecular formula C16H13BrClNS2 and a molecular weight of 398.78 g/mol. Its IUPAC name is 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
PubChem CID43758835
Molecular FormulaC16H13BrClNS2
Molecular Weight398.78 g/mol
Exact Mass396.94
IUPAC Name4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC(c1cccs1)c1ccc(Cl)s1
InChIInChI=1S/C16H13BrClNS2/c1-10-9-11(17)4-5-12(10)19-16(13-3-2-8-20-13)14-6-7-15(18)21-14/h2-9,16,19H,1H3
InChIKeyLYJCFSVLXOAJBD-UHFFFAOYSA-N
XLogP6.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline 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-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-fluoroaniline
CID 43759777
2-chloro-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-6-methylaniline
CID 66252073
4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline
CID 81287893
N-(dithiophen-2-ylmethyl)-4-methoxy-2-methylaniline
CID 62871322
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982
4-[[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]amino]phenol
CID 43790408
2-chloro-N-(dithiophen-2-ylmethyl)-4-fluoroaniline
CID 43774020
4-(dithiophen-2-ylmethylamino)-2,5-dimethylphenol
CID 106953646
2-chloro-5-propan-2-ylthiophene;2-propan-2-ylthiophene
CID 165073785
2-chloro-5-[chloro(thiophen-2-yl)methyl]thiophene
CID 61084392
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280
5-bromo-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43729607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline (CID 43758835) is 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline is Cc1cc(Br)ccc1NC(c1cccs1)c1ccc(Cl)s1.
What is the InChIKey of 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline?
The InChIKey is LYJCFSVLXOAJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNS2/c1-10-9-11(17)4-5-12(10)19-16(13-3-2-8-20-13)14-6-7-15(18)21-14/h2-9,16,19H,1H3.
What are the key properties of 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline?
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline has a molecular weight of 398.78 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline is sourced from PubChem (CID 43758835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).