3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

C20H15ClN4O2S3 — CID 69403284

IUPAC3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
SMILESCN(C1=CC(=O)NC1=O)c1nc(Cc2ccsc2)nc2scc(-c3cccs3)c12.Cl
InChIInChI=1S/C20H14N4O2S3.ClH/c1-24(13-8-16(25)23-19(13)26)18-17-12(14-3-2-5-28-14)10-29-20(17)22-15(21-18)7-11-4-6-27-9-11;/h2-6,8-10H,7H2,1H3,(H,23,25,26);1H
InChIKeyVVVZHVOJYHLYSA-UHFFFAOYSA-N
MW475.02 g/mol
LogP4.47
Rot. Bonds5

About 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride (PubChem CID 69403284) has the molecular formula C20H15ClN4O2S3 and a molecular weight of 475.02 g/mol. Its IUPAC name is 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
PubChem CID69403284
Molecular FormulaC20H15ClN4O2S3
Molecular Weight475.02 g/mol
Exact Mass474.00
IUPAC Name3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
SMILESCN(C1=CC(=O)NC1=O)c1nc(Cc2ccsc2)nc2scc(-c3cccs3)c12.Cl
InChIInChI=1S/C20H14N4O2S3.ClH/c1-24(13-8-16(25)23-19(13)26)18-17-12(14-3-2-5-28-14)10-29-20(17)22-15(21-18)7-11-4-6-27-9-11;/h2-6,8-10H,7H2,1H3,(H,23,25,26);1H
InChIKeyVVVZHVOJYHLYSA-UHFFFAOYSA-N
XLogP4.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.47
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-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 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) is 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is CN(C1=CC(=O)NC1=O)c1nc(Cc2ccsc2)nc2scc(-c3cccs3)c12.Cl.
What is the InChIKey of 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The InChIKey is VVVZHVOJYHLYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S3.ClH/c1-24(13-8-16(25)23-19(13)26)18-17-12(14-3-2-5-28-14)10-29-20(17)22-15(21-18)7-11-4-6-27-9-11;/h2-6,8-10H,7H2,1H3,(H,23,25,26);1H.
What are the key properties of 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride has a molecular weight of 475.02 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-thiophen-2-yl-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 69403284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).