4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

C21H19N3O3S — CID 2519927

IUPAC4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S/c1-12-9-16(13(2)23(12)10-14-5-4-8-28-14)18(25)11-24-20(26)15-6-3-7-17(22)19(15)21(24)27/h3-9H,10-11,22H2,1-2H3
InChIKeyXSISDKUQXTVTJJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.28
Rot. Bonds5

About 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2519927) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID2519927
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S/c1-12-9-16(13(2)23(12)10-14-5-4-8-28-14)18(25)11-24-20(26)15-6-3-7-17(22)19(15)21(24)27/h3-9H,10-11,22H2,1-2H3
InChIKeyXSISDKUQXTVTJJ-UHFFFAOYSA-N
XLogP3.28
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (CID 2519927) is 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1.
What is the InChIKey of 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is XSISDKUQXTVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-9-16(13(2)23(12)10-14-5-4-8-28-14)18(25)11-24-20(26)15-6-3-7-17(22)19(15)21(24)27/h3-9H,10-11,22H2,1-2H3.
What are the key properties of 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?
4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 393.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).