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

C19H12N4O2S3 — CID 69403733

IUPAC3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=C(Nc2nc(-c3ccsc3)nc3scc(-c4cccs4)c23)C(=O)NC1=O
InChIInChI=1S/C19H12N4O2S3/c1-9-14(18(25)23-17(9)24)20-16-13-11(12-3-2-5-27-12)8-28-19(13)22-15(21-16)10-4-6-26-7-10/h2-8H,1H3,(H2,20,21,22,23,24,25)
InChIKeyLVMPRACAVOKEBL-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.49
Rot. Bonds4

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

3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 69403733) has the molecular formula C19H12N4O2S3 and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID69403733
Molecular FormulaC19H12N4O2S3
Molecular Weight424.53 g/mol
Exact Mass424.01
IUPAC Name3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=C(Nc2nc(-c3ccsc3)nc3scc(-c4cccs4)c23)C(=O)NC1=O
InChIInChI=1S/C19H12N4O2S3/c1-9-14(18(25)23-17(9)24)20-16-13-11(12-3-2-5-27-12)8-28-19(13)22-15(21-16)10-4-6-26-7-10/h2-8H,1H3,(H2,20,21,22,23,24,25)
InChIKeyLVMPRACAVOKEBL-UHFFFAOYSA-N
XLogP4.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69402903
3-methyl-4-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69405034
3-methyl-4-[(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 69404099
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69405482
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
[2-(4-chlorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 138857572
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492
3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-ethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69403047
3-[[6-[4-[2-(benzylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69404535
3-methyl-1-[(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 24899427
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988
3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
CID 69403284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 69403733) is 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=C(Nc2nc(-c3ccsc3)nc3scc(-c4cccs4)c23)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is LVMPRACAVOKEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2S3/c1-9-14(18(25)23-17(9)24)20-16-13-11(12-3-2-5-27-12)8-28-19(13)22-15(21-16)10-4-6-26-7-10/h2-8H,1H3,(H2,20,21,22,23,24,25).
What are the key properties of 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 424.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-thiophen-2-yl-2-thiophen-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 69403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).