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

C19H12N4O2S3 — CID 24898056

IUPAC1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C19H12N4O2S3/c1-10-8-14(24)23(19(10)25)22-17-15-11(12-4-2-6-26-12)9-28-18(15)21-16(20-17)13-5-3-7-27-13/h2-9H,1H3,(H,20,21,22)
InChIKeyVHFRQHKFRYOSFN-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.79
Rot. Bonds4

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

1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (PubChem CID 24898056) has the molecular formula C19H12N4O2S3 and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
PubChem CID24898056
Molecular FormulaC19H12N4O2S3
Molecular Weight424.53 g/mol
Exact Mass424.01
IUPAC Name1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C19H12N4O2S3/c1-10-8-14(24)23(19(10)25)22-17-15-11(12-4-2-6-26-12)9-28-18(15)21-16(20-17)13-5-3-7-27-13/h2-9H,1H3,(H,20,21,22)
InChIKeyVHFRQHKFRYOSFN-UHFFFAOYSA-N
XLogP4.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (CID 24898056) is 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccs4)c23)C1=O.
What is the InChIKey of 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The InChIKey is VHFRQHKFRYOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2S3/c1-10-8-14(24)23(19(10)25)22-17-15-11(12-4-2-6-26-12)9-28-18(15)21-16(20-17)13-5-3-7-27-13/h2-9H,1H3,(H,20,21,22).
What are the key properties of 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione has a molecular weight of 424.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dithiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24898056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).