2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione

C16H15ClN2O2S — CID 8787066

IUPAC2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
SMILESCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C16H15ClN2O2S/c1-18(10-11-6-7-14(17)22-11)8-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-7H,8-10H2,1H3
InChIKeyKLWOFOWOQBDNGG-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione

2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione (PubChem CID 8787066) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
PubChem CID8787066
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
SMILESCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C16H15ClN2O2S/c1-18(10-11-6-7-14(17)22-11)8-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-7H,8-10H2,1H3
InChIKeyKLWOFOWOQBDNGG-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
CID 9171711
2-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 69293402
2-[2-(aminomethyl)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylethanamine
CID 81322722
(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171902
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
2-[(5-chlorothiophen-2-yl)methoxy]isoindole-1,3-dione
CID 67270650
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892909
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 78823684
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-(2-methylphenyl)ethane-1,2-diamine
CID 62554031
N-(3,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetamide
CID 9198149

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione (CID 8787066) is 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione is CN(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione?
The InChIKey is KLWOFOWOQBDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-18(10-11-6-7-14(17)22-11)8-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-7H,8-10H2,1H3.
What are the key properties of 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione?
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione has a molecular weight of 334.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8787066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).