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

C20H13N5O2S2 — CID 71166713

IUPAC3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccncc3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C20H13N5O2S2/c1-11-9-15(26)25(20(11)27)24-18-16-13(14-3-2-8-28-14)10-29-19(16)23-17(22-18)12-4-6-21-7-5-12/h2-10H,1H3,(H,22,23,24)
InChIKeyJCZKCLFATQQMAG-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.12
Rot. Bonds4

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

3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 71166713) has the molecular formula C20H13N5O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID71166713
Molecular FormulaC20H13N5O2S2
Molecular Weight419.49 g/mol
Exact Mass419.05
IUPAC Name3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3ccncc3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C20H13N5O2S2/c1-11-9-15(26)25(20(11)27)24-18-16-13(14-3-2-8-28-14)10-29-19(16)23-17(22-18)12-4-6-21-7-5-12/h2-10H,1H3,(H,22,23,24)
InChIKeyJCZKCLFATQQMAG-UHFFFAOYSA-N
XLogP4.12
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.12
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 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione (CID 71166713) is 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3ccncc3)nc3scc(-c4cccs4)c23)C1=O.
What is the InChIKey of 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is JCZKCLFATQQMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2S2/c1-11-9-15(26)25(20(11)27)24-18-16-13(14-3-2-8-28-14)10-29-19(16)23-17(22-18)12-4-6-21-7-5-12/h2-10H,1H3,(H,22,23,24).
What are the key properties of 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione?
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 419.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 71166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).