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

C21H14N4O3S2 — CID 24899176

IUPAC1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(O)c4)c23)C1=O
InChIInChI=1S/C21H14N4O3S2/c1-11-8-16(27)25(21(11)28)24-19-17-14(12-4-2-5-13(26)9-12)10-30-20(17)23-18(22-19)15-6-3-7-29-15/h2-10,26H,1H3,(H,22,23,24)
InChIKeyNCHZECGQNUJEFD-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.43
Rot. Bonds4

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

1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24899176) has the molecular formula C21H14N4O3S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24899176
Molecular FormulaC21H14N4O3S2
Molecular Weight434.50 g/mol
Exact Mass434.05
IUPAC Name1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(O)c4)c23)C1=O
InChIInChI=1S/C21H14N4O3S2/c1-11-8-16(27)25(21(11)28)24-19-17-14(12-4-2-5-13(26)9-12)10-30-20(17)23-18(22-19)15-6-3-7-29-15/h2-10,26H,1H3,(H,22,23,24)
InChIKeyNCHZECGQNUJEFD-UHFFFAOYSA-N
XLogP4.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.43
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-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24899176) is 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(O)c4)c23)C1=O.
What is the InChIKey of 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is NCHZECGQNUJEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S2/c1-11-8-16(27)25(21(11)28)24-19-17-14(12-4-2-5-13(26)9-12)10-30-20(17)23-18(22-19)15-6-3-7-29-15/h2-10,26H,1H3,(H,22,23,24).
What are the key properties of 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24899176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).