1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride

C17H15ClN4O3S2 — CID 24899681

IUPAC1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCOCc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.Cl
InChIInChI=1S/C17H14N4O3S2.ClH/c1-9-6-12(22)21(17(9)23)20-15-13-10(7-24-2)8-26-16(13)19-14(18-15)11-4-3-5-25-11;/h3-6,8H,7H2,1-2H3,(H,18,19,20);1H
InChIKeyMBASBJODOOTCSY-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.63
Rot. Bonds5

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

1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (PubChem CID 24899681) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
PubChem CID24899681
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCOCc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.Cl
InChIInChI=1S/C17H14N4O3S2.ClH/c1-9-6-12(22)21(17(9)23)20-15-13-10(7-24-2)8-26-16(13)19-14(18-15)11-4-3-5-25-11;/h3-6,8H,7H2,1-2H3,(H,18,19,20);1H
InChIKeyMBASBJODOOTCSY-UHFFFAOYSA-N
XLogP3.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.63
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-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The IUPAC name of 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (CID 24899681) is 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride is COCc1csc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.Cl.
What is the InChIKey of 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The InChIKey is MBASBJODOOTCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2.ClH/c1-9-6-12(22)21(17(9)23)20-15-13-10(7-24-2)8-26-16(13)19-14(18-15)11-4-3-5-25-11;/h3-6,8H,7H2,1-2H3,(H,18,19,20);1H.
What are the key properties of 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride?
1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride has a molecular weight of 422.92 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methoxymethyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 24899681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).