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

C16H13ClN4O3S2 — CID 24899433

IUPAC1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O.Cl
InChIInChI=1S/C16H12N4O3S2.ClH/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);1H
InChIKeyYAMKWZPLSXPPOS-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.98
Rot. Bonds4

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

1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (PubChem CID 24899433) has the molecular formula C16H13ClN4O3S2 and a molecular weight of 408.89 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;hydrochloride.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
PubChem CID24899433
Molecular FormulaC16H13ClN4O3S2
Molecular Weight408.89 g/mol
Exact Mass408.01
IUPAC Name1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O.Cl
InChIInChI=1S/C16H12N4O3S2.ClH/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);1H
InChIKeyYAMKWZPLSXPPOS-UHFFFAOYSA-N
XLogP2.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.98
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;hydrochloride?
The IUPAC name of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (CID 24899433) is 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride.
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;hydrochloride?
The canonical SMILES for 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(CO)c23)C1=O.Cl.
What is the InChIKey of 1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The InChIKey is YAMKWZPLSXPPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2.ClH/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);1H.
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;hydrochloride?
1-[[5-(hydroxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 2.98, 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;hydrochloride is sourced from PubChem (CID 24899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).