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

C16H12N4O2S2 — CID 24898486

IUPAC3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C)c23)C1=O
InChIInChI=1S/C16H12N4O2S2/c1-8-6-11(21)20(16(8)22)19-14-12-9(2)7-24-15(12)18-13(17-14)10-4-3-5-23-10/h3-7H,1-2H3,(H,17,18,19)
InChIKeyOCWUTKMYDDZSPG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.37
Rot. Bonds3

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

3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 24898486) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID24898486
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C)c23)C1=O
InChIInChI=1S/C16H12N4O2S2/c1-8-6-11(21)20(16(8)22)19-14-12-9(2)7-24-15(12)18-13(17-14)10-4-3-5-23-10/h3-7H,1-2H3,(H,17,18,19)
InChIKeyOCWUTKMYDDZSPG-UHFFFAOYSA-N
XLogP3.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
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-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 24898486) is 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(C)c23)C1=O.
What is the InChIKey of 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is OCWUTKMYDDZSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-8-6-11(21)20(16(8)22)19-14-12-9(2)7-24-15(12)18-13(17-14)10-4-3-5-23-10/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 356.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 24898486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).