1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

C17H14N4O3S2 — CID 24900183

IUPAC1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIInChI=1S/C17H14N4O3S2/c1-8-6-12(23)21(17(8)24)20-15-13-9(2)11(7-22)26-16(13)19-14(18-15)10-4-3-5-25-10/h3-6,22H,7H2,1-2H3,(H,18,19,20)
InChIKeyVLMDCAYEZKYPJM-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.86
Rot. Bonds4

About 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24900183) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24900183
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIInChI=1S/C17H14N4O3S2/c1-8-6-12(23)21(17(8)24)20-15-13-9(2)11(7-22)26-16(13)19-14(18-15)10-4-3-5-25-10/h3-6,22H,7H2,1-2H3,(H,18,19,20)
InChIKeyVLMDCAYEZKYPJM-UHFFFAOYSA-N
XLogP2.86
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.86
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-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24900183) is 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O.
What is the InChIKey of 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is VLMDCAYEZKYPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-8-6-12(23)21(17(8)24)20-15-13-9(2)11(7-22)26-16(13)19-14(18-15)10-4-3-5-25-10/h3-6,22H,7H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 386.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(hydroxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24900183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).