[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol

C12H12N2O2S2 — CID 44592347

IUPAC[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol
SMILESCSc1ncnc2c([C@H]3C=C[C@@H](CO)O3)scc12
InChIInChI=1S/C12H12N2O2S2/c1-17-12-8-5-18-11(10(8)13-6-14-12)9-3-2-7(4-15)16-9/h2-3,5-7,9,15H,4H2,1H3/t7-,9+/m0/s1
InChIKeyWDEWFNILYBZLOH-IONNQARKSA-N
MW280.37 g/mol
LogP2.40
Rot. Bonds3

About [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol

[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol (PubChem CID 44592347) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol
PubChem CID44592347
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol
SMILESCSc1ncnc2c([C@H]3C=C[C@@H](CO)O3)scc12
InChIInChI=1S/C12H12N2O2S2/c1-17-12-8-5-18-11(10(8)13-6-14-12)9-3-2-7(4-15)16-9/h2-3,5-7,9,15H,4H2,1H3/t7-,9+/m0/s1
InChIKeyWDEWFNILYBZLOH-IONNQARKSA-N
XLogP2.40
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol (CID 44592347) is [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol is CSc1ncnc2c([C@H]3C=C[C@@H](CO)O3)scc12.
What is the InChIKey of [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol?
The InChIKey is WDEWFNILYBZLOH-IONNQARKSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-17-12-8-5-18-11(10(8)13-6-14-12)9-3-2-7(4-15)16-9/h2-3,5-7,9,15H,4H2,1H3/t7-,9+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol?
[(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol has a molecular weight of 280.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methanol is sourced from PubChem (CID 44592347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).