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

C22H16N4O2S2 — CID 118464684

IUPAC3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccccc4)c(C)c23)C1=O
InChIInChI=1S/C22H16N4O2S2/c1-12-11-16(27)26(22(12)28)25-20-17-13(2)18(14-7-4-3-5-8-14)30-21(17)24-19(23-20)15-9-6-10-29-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyQEKPMHDZEFSWIY-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.04
Rot. Bonds4

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

3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 118464684) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID118464684
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccccc4)c(C)c23)C1=O
InChIInChI=1S/C22H16N4O2S2/c1-12-11-16(27)26(22(12)28)25-20-17-13(2)18(14-7-4-3-5-8-14)30-21(17)24-19(23-20)15-9-6-10-29-15/h3-11H,1-2H3,(H,23,24,25)
InChIKeyQEKPMHDZEFSWIY-UHFFFAOYSA-N
XLogP5.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.04
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 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 118464684) is 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccccc4)c(C)c23)C1=O.
What is the InChIKey of 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is QEKPMHDZEFSWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-12-11-16(27)26(22(12)28)25-20-17-13(2)18(14-7-4-3-5-8-14)30-21(17)24-19(23-20)15-9-6-10-29-15/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 432.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methyl-6-phenyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 118464684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).