3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

C25H24N6O2S — CID 53257465

IUPAC3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1(C)C
InChIInChI=1S/C25H24N6O2S/c1-25(2)13-31(10-9-30(25)3)24-27-17-7-5-4-6-15(17)20(28-24)19-18(21(32)29-22(19)33)16-12-26-23-14(16)8-11-34-23/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,29,32,33)
InChIKeyLGFRWOXGGPPPGW-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.27
Rot. Bonds3

About 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (PubChem CID 53257465) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
PubChem CID53257465
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1(C)C
InChIInChI=1S/C25H24N6O2S/c1-25(2)13-31(10-9-30(25)3)24-27-17-7-5-4-6-15(17)20(28-24)19-18(21(32)29-22(19)33)16-12-26-23-14(16)8-11-34-23/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,29,32,33)
InChIKeyLGFRWOXGGPPPGW-UHFFFAOYSA-N
XLogP3.27
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (CID 53257465) is 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is CN1CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1(C)C.
What is the InChIKey of 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The InChIKey is LGFRWOXGGPPPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-25(2)13-31(10-9-30(25)3)24-27-17-7-5-4-6-15(17)20(28-24)19-18(21(32)29-22(19)33)16-12-26-23-14(16)8-11-34-23/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,29,32,33).
What are the key properties of 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione has a molecular weight of 472.57 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 53257465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).