4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione

C13H9ClN2O2S — CID 18072803

IUPAC4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccc(Cl)s1)C2=O
InChIInChI=1S/C13H9ClN2O2S/c14-10-5-4-7(19-10)6-16-12(17)8-2-1-3-9(15)11(8)13(16)18/h1-5H,6,15H2
InChIKeyTWSFVAFVLNBZRT-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.78
Rot. Bonds2

About 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione

4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione (PubChem CID 18072803) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione
PubChem CID18072803
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccc(Cl)s1)C2=O
InChIInChI=1S/C13H9ClN2O2S/c14-10-5-4-7(19-10)6-16-12(17)8-2-1-3-9(15)11(8)13(16)18/h1-5H,6,15H2
InChIKeyTWSFVAFVLNBZRT-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 107123930
4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
CID 66386937
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522622
4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
CID 63046235
4-amino-2-[(3-methyl-4-pyridinyl)methyl]isoindole-1,3-dione
CID 114700741
4-amino-2-[(4-fluoro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 62135589
4-amino-2-[(3-fluoro-4-methylphenyl)methyl]isoindole-1,3-dione
CID 63644863
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
CID 8787066
(5-chlorothiophen-2-yl)methyl-[(1,3-dioxoisoindol-2-yl)methyl]-methylazanium
CID 9171711
4-amino-2-[(1-ethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 62128305

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione (CID 18072803) is 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(Cc1ccc(Cl)s1)C2=O.
What is the InChIKey of 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is TWSFVAFVLNBZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c14-10-5-4-7(19-10)6-16-12(17)8-2-1-3-9(15)11(8)13(16)18/h1-5H,6,15H2.
What are the key properties of 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione?
4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 292.75 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-chlorothiophen-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 18072803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).