2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile

C16H17ClN2OS — CID 61438180

IUPAC2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
SMILESCN(CCOc1ccc(CC#N)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2OS/c1-19(12-15-6-7-16(17)21-15)10-11-20-14-4-2-13(3-5-14)8-9-18/h2-7H,8,10-12H2,1H3
InChIKeyWYKORLBSJQXGQA-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile

2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile (PubChem CID 61438180) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
PubChem CID61438180
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
SMILESCN(CCOc1ccc(CC#N)cc1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2OS/c1-19(12-15-6-7-16(17)21-15)10-11-20-14-4-2-13(3-5-14)8-9-18/h2-7H,8,10-12H2,1H3
InChIKeyWYKORLBSJQXGQA-UHFFFAOYSA-N
XLogP3.98
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile 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-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
CID 60669901
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile
CID 63015364
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]ethanamine
CID 79478506
2-[2-(4-bromophenoxy)ethyl-methylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9041183
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
CID 117038458
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
2-[4-[2-[cyclohexyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 43288697
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709895
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62053237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile (CID 61438180) is 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile is CN(CCOc1ccc(CC#N)cc1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile?
The InChIKey is WYKORLBSJQXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(12-15-6-7-16(17)21-15)10-11-20-14-4-2-13(3-5-14)8-9-18/h2-7H,8,10-12H2,1H3.
What are the key properties of 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile has a molecular weight of 320.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 61438180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).