3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione

C17H12N4O2S — CID 15435237

IUPAC3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3ccccc23)C1=O
InChIInChI=1S/C17H12N4O2S/c1-10-9-14(22)21(17(10)23)20-15-11-5-2-3-6-12(11)18-16(19-15)13-7-4-8-24-13/h2-9H,1H3,(H,18,19,20)
InChIKeySRSVTFJNRBAZHP-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.00
Rot. Bonds3

About 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione

3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 15435237) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
PubChem CID15435237
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3ccccc23)C1=O
InChIInChI=1S/C17H12N4O2S/c1-10-9-14(22)21(17(10)23)20-15-11-5-2-3-6-12(11)18-16(19-15)13-7-4-8-24-13/h2-9H,1H3,(H,18,19,20)
InChIKeySRSVTFJNRBAZHP-UHFFFAOYSA-N
XLogP3.00
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione (CID 15435237) is 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3ccccc23)C1=O.
What is the InChIKey of 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is SRSVTFJNRBAZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-10-9-14(22)21(17(10)23)20-15-11-5-2-3-6-12(11)18-16(19-15)13-7-4-8-24-13/h2-9H,1H3,(H,18,19,20).
What are the key properties of 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 336.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 15435237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).