1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride

C17H15ClN4O3S2 — CID 69403874

IUPAC1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCOc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.Cl
InChIInChI=1S/C17H14N4O3S2.ClH/c1-8-7-11(22)21(16(8)23)20-14-12-9(2)17(24-3)26-15(12)19-13(18-14)10-5-4-6-25-10;/h4-7H,1-3H3,(H,18,19,20);1H
InChIKeyMJGDSOLOVQZMRC-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.80
Rot. Bonds4

About 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride

1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride (PubChem CID 69403874) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride
PubChem CID69403874
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride
SMILESCOc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.Cl
InChIInChI=1S/C17H14N4O3S2.ClH/c1-8-7-11(22)21(16(8)23)20-14-12-9(2)17(24-3)26-15(12)19-13(18-14)10-5-4-6-25-10;/h4-7H,1-3H3,(H,18,19,20);1H
InChIKeyMJGDSOLOVQZMRC-UHFFFAOYSA-N
XLogP3.80
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.80
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-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The IUPAC name of 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride (CID 69403874) is 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride is COc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.Cl.
What is the InChIKey of 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride?
The InChIKey is MJGDSOLOVQZMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2.ClH/c1-8-7-11(22)21(16(8)23)20-14-12-9(2)17(24-3)26-15(12)19-13(18-14)10-5-4-6-25-10;/h4-7H,1-3H3,(H,18,19,20);1H.
What are the key properties of 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride?
1-[(6-methoxy-5-methyl-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 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 69403874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).