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

C21H14N4O2S2 — CID 24898709

IUPAC3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C21H14N4O2S2/c1-12-10-16(26)25(21(12)27)24-19-17-14(13-6-3-2-4-7-13)11-29-20(17)23-18(22-19)15-8-5-9-28-15/h2-11H,1H3,(H,22,23,24)
InChIKeyTUZLYZPPKHVOHU-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.73
Rot. Bonds4

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

3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 24898709) has the molecular formula C21H14N4O2S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID24898709
Molecular FormulaC21H14N4O2S2
Molecular Weight418.50 g/mol
Exact Mass418.06
IUPAC Name3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C21H14N4O2S2/c1-12-10-16(26)25(21(12)27)24-19-17-14(13-6-3-2-4-7-13)11-29-20(17)23-18(22-19)15-8-5-9-28-15/h2-11H,1H3,(H,22,23,24)
InChIKeyTUZLYZPPKHVOHU-UHFFFAOYSA-N
XLogP4.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2444212
4-ethyl-3-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 2559955
3-Methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
CID 15435237
1-[(2,5-Dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 24898056
3-Methyl-1-[[2-(5-methylthiophen-2-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 24898058
1-[[5-(4-Hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898062
(2,5-Dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 24898259
3-Methyl-1-[[5-thiophen-2-yl-2-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 24898265
3-Methyl-1-[(2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898267
3-Methyl-1-[(5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898486
3-Methyl-1-[(2-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24898487
1-[[5-(3-Hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24899176

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 24898709) is 3-methyl-1-[(5-phenyl-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-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1=O.
What is the InChIKey of 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is TUZLYZPPKHVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S2/c1-12-10-16(26)25(21(12)27)24-19-17-14(13-6-3-2-4-7-13)11-29-20(17)23-18(22-19)15-8-5-9-28-15/h2-11H,1H3,(H,22,23,24).
What are the key properties of 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 418.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 24898709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).