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

C16H12N4O3S2 — CID 24899434

IUPAC1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O
InChIInChI=1S/C16H12N4O3S2/c1-8-5-11(22)20(16(8)23)19-14-12-9(6-21)7-25-15(12)18-13(17-14)10-3-2-4-24-10/h2-5,7,21H,6H2,1H3,(H,17,18,19)
InChIKeyAQGDDFNDMXLDGP-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.55
Rot. Bonds4

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

1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24899434) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24899434
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O
InChIInChI=1S/C16H12N4O3S2/c1-8-5-11(22)20(16(8)23)19-14-12-9(6-21)7-25-15(12)18-13(17-14)10-3-2-4-24-10/h2-5,7,21H,6H2,1H3,(H,17,18,19)
InChIKeyAQGDDFNDMXLDGP-UHFFFAOYSA-N
XLogP2.55
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24899434) is 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O.
What is the InChIKey of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is AQGDDFNDMXLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-8-5-11(22)20(16(8)23)19-14-12-9(6-21)7-25-15(12)18-13(17-14)10-3-2-4-24-10/h2-5,7,21H,6H2,1H3,(H,17,18,19).
What are the key properties of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 372.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24899434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).