3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile

C11H13ClN2OS — CID 116912820

IUPAC3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
SMILESCN(C)C(c1ccc(Cl)s1)C1(C#N)COC1
InChIInChI=1S/C11H13ClN2OS/c1-14(2)10(8-3-4-9(12)16-8)11(5-13)6-15-7-11/h3-4,10H,6-7H2,1-2H3
InChIKeyOGMDYFOTLRJSOI-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.54
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile

3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile (PubChem CID 116912820) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
PubChem CID116912820
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
SMILESCN(C)C(c1ccc(Cl)s1)C1(C#N)COC1
InChIInChI=1S/C11H13ClN2OS/c1-14(2)10(8-3-4-9(12)16-8)11(5-13)6-15-7-11/h3-4,10H,6-7H2,1-2H3
InChIKeyOGMDYFOTLRJSOI-UHFFFAOYSA-N
XLogP2.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile 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

3-[(2,4-difluorophenyl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912828
3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
CID 116912818
3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-2,4-dihydrochromene-3-carbonitrile
CID 79136736
1-[dimethylamino(thiophen-2-yl)methyl]cyclopropane-1-carbonitrile
CID 116911928
3-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910406
2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
CID 82076378
[3-[(5-chlorothiophen-2-yl)-(methylamino)methyl]oxetan-3-yl]methanol
CID 116959472
5-chloro-N-(3-cyanooxolan-3-yl)-N-methylthiophene-2-sulfonamide
CID 75478474
3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79136995
N-(5-chlorothiophen-2-yl)-3-cyanooxetane-3-carboxamide
CID 115184552
3-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248141
1-(5-chlorothiophen-2-yl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 116905875

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile (CID 116912820) is 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile is CN(C)C(c1ccc(Cl)s1)C1(C#N)COC1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is OGMDYFOTLRJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-14(2)10(8-3-4-9(12)16-8)11(5-13)6-15-7-11/h3-4,10H,6-7H2,1-2H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile?
3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 256.76 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116912820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).