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

C16H12N4O2S2 — CID 69405034

IUPAC3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=C(Nc2nc(C)nc3scc(-c4cccs4)c23)C(=O)NC1=O
InChIInChI=1S/C16H12N4O2S2/c1-7-12(15(22)20-14(7)21)19-13-11-9(10-4-3-5-23-10)6-24-16(11)18-8(2)17-13/h3-6H,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyKQGFIASNCKPLOT-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.07
Rot. Bonds3

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

3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 69405034) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID69405034
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=C(Nc2nc(C)nc3scc(-c4cccs4)c23)C(=O)NC1=O
InChIInChI=1S/C16H12N4O2S2/c1-7-12(15(22)20-14(7)21)19-13-11-9(10-4-3-5-23-10)6-24-16(11)18-8(2)17-13/h3-6H,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyKQGFIASNCKPLOT-UHFFFAOYSA-N
XLogP3.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69403733
3-methyl-4-[(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69404099
3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69402903
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69405482
3-methyl-1-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24899427
4-[2-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2548143
2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 4849108
3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69403047
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69404535
1-[(2-amino-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24899431
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 69405034) is 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=C(Nc2nc(C)nc3scc(-c4cccs4)c23)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is KQGFIASNCKPLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-7-12(15(22)20-14(7)21)19-13-11-9(10-4-3-5-23-10)6-24-16(11)18-8(2)17-13/h3-6H,1-2H3,(H2,17,18,19,20,21,22).
What are the key properties of 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-4-[(2-methyl-5-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 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 69405034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).