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

C25H21N5O2S — CID 24899180

IUPAC1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccc(N(C)C)cc3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C25H21N5O2S/c1-15-13-20(31)30(25(15)32)28-23-21-19(16-7-5-4-6-8-16)14-33-24(21)27-22(26-23)17-9-11-18(12-10-17)29(2)3/h4-14H,1-3H3,(H,26,27,28)
InChIKeyQVWFHJMPUXTULC-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.73
Rot. Bonds5

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

1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24899180) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24899180
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccc(N(C)C)cc3)nc3scc(-c4ccccc4)c23)C1=O
InChIInChI=1S/C25H21N5O2S/c1-15-13-20(31)30(25(15)32)28-23-21-19(16-7-5-4-6-8-16)14-33-24(21)27-22(26-23)17-9-11-18(12-10-17)29(2)3/h4-14H,1-3H3,(H,26,27,28)
InChIKeyQVWFHJMPUXTULC-UHFFFAOYSA-N
XLogP4.73
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24899180) is 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3ccc(N(C)C)cc3)nc3scc(-c4ccccc4)c23)C1=O.
What is the InChIKey of 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is QVWFHJMPUXTULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-15-13-20(31)30(25(15)32)28-23-21-19(16-7-5-4-6-8-16)14-33-24(21)27-22(26-23)17-9-11-18(12-10-17)29(2)3/h4-14H,1-3H3,(H,26,27,28).
What are the key properties of 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 455.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(dimethylamino)phenyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24899180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).