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

C18H14N4O2S2 — CID 24899432

IUPAC1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(C3CC3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C18H14N4O2S2/c1-9-7-13(23)22(18(9)24)21-16-14-11(12-3-2-6-25-12)8-26-17(14)20-15(19-16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,19,20,21)
InChIKeyQMBSFOUMSVMKGZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.94
Rot. Bonds4

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

1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (PubChem CID 24899432) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
PubChem CID24899432
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(C3CC3)nc3scc(-c4cccs4)c23)C1=O
InChIInChI=1S/C18H14N4O2S2/c1-9-7-13(23)22(18(9)24)21-16-14-11(12-3-2-6-25-12)8-26-17(14)20-15(19-16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,19,20,21)
InChIKeyQMBSFOUMSVMKGZ-UHFFFAOYSA-N
XLogP3.94
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (CID 24899432) is 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(C3CC3)nc3scc(-c4cccs4)c23)C1=O.
What is the InChIKey of 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The InChIKey is QMBSFOUMSVMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-9-7-13(23)22(18(9)24)21-16-14-11(12-3-2-6-25-12)8-26-17(14)20-15(19-16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,19,20,21).
What are the key properties of 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione has a molecular weight of 382.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24899432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).