3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C16H18N4OS2 — CID 10043259

IUPAC3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCc3ncccn3)n(C)c(=O)c2c1C
InChIInChI=1S/C16H18N4OS2/c1-10-11(2)23-14-13(10)15(21)20(3)16(19-14)22-9-4-6-12-17-7-5-8-18-12/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJVANNIPLJQRXCU-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.13
Rot. Bonds5

About 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 10043259) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID10043259
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCc3ncccn3)n(C)c(=O)c2c1C
InChIInChI=1S/C16H18N4OS2/c1-10-11(2)23-14-13(10)15(21)20(3)16(19-14)22-9-4-6-12-17-7-5-8-18-12/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJVANNIPLJQRXCU-UHFFFAOYSA-N
XLogP3.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 10043259) is 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCc3ncccn3)n(C)c(=O)c2c1C.
What is the InChIKey of 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JVANNIPLJQRXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-10-11(2)23-14-13(10)15(21)20(3)16(19-14)22-9-4-6-12-17-7-5-8-18-12/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-(3-pyrimidin-2-ylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10043259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).