1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

C23H17N5O2S — CID 24899425

IUPAC1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccc(N)cc3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C23H17N5O2S/c1-13-11-18(29)28(23(13)30)27-21-19-17(14-5-3-2-4-6-14)12-31-22(19)26-20(25-21)15-7-9-16(24)10-8-15/h2-12H,24H2,1H3,(H,25,26,27)
InChIKeyLGPYEWAEQHUNAE-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.25
Rot. Bonds4

About 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24899425) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24899425
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccc(N)cc3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C23H17N5O2S/c1-13-11-18(29)28(23(13)30)27-21-19-17(14-5-3-2-4-6-14)12-31-22(19)26-20(25-21)15-7-9-16(24)10-8-15/h2-12H,24H2,1H3,(H,25,26,27)
InChIKeyLGPYEWAEQHUNAE-UHFFFAOYSA-N
XLogP4.25
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24899425) is 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3ccc(N)cc3)nc3scc(-c4ccccc4)c23)C1=O.
What is the InChIKey of 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is LGPYEWAEQHUNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-13-11-18(29)28(23(13)30)27-21-19-17(14-5-3-2-4-6-14)12-31-22(19)26-20(25-21)15-7-9-16(24)10-8-15/h2-12H,24H2,1H3,(H,25,26,27).
What are the key properties of 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 427.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-aminophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24899425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).