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

C21H13FN4O2S2 — CID 118464648

IUPAC1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(F)cc4)cc23)C1=O
InChIInChI=1S/C21H13FN4O2S2/c1-11-9-17(27)26(21(11)28)25-18-14-10-16(12-4-6-13(22)7-5-12)30-20(14)24-19(23-18)15-3-2-8-29-15/h2-10H,1H3,(H,23,24,25)
InChIKeyBKMPBVCPLGDAKH-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.87
Rot. Bonds4

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

1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 118464648) has the molecular formula C21H13FN4O2S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID118464648
Molecular FormulaC21H13FN4O2S2
Molecular Weight436.49 g/mol
Exact Mass436.05
IUPAC Name1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(F)cc4)cc23)C1=O
InChIInChI=1S/C21H13FN4O2S2/c1-11-9-17(27)26(21(11)28)25-18-14-10-16(12-4-6-13(22)7-5-12)30-20(14)24-19(23-18)15-3-2-8-29-15/h2-10H,1H3,(H,23,24,25)
InChIKeyBKMPBVCPLGDAKH-UHFFFAOYSA-N
XLogP4.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.87
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-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 118464648) is 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(F)cc4)cc23)C1=O.
What is the InChIKey of 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is BKMPBVCPLGDAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O2S2/c1-11-9-17(27)26(21(11)28)25-18-14-10-16(12-4-6-13(22)7-5-12)30-20(14)24-19(23-18)15-3-2-8-29-15/h2-10H,1H3,(H,23,24,25).
What are the key properties of 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 436.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-fluorophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 118464648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).