7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one

C15H20N2OS2 — CID 102685898

IUPAC7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CS)CCCCC3)cnc12
InChIInChI=1S/C15H20N2OS2/c1-11-7-20-13-12(11)16-10-17(14(13)18)8-15(9-19)5-3-2-4-6-15/h7,10,19H,2-6,8-9H2,1H3
InChIKeySPFXWPACYYULPQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.65
Rot. Bonds3

About 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one

7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 102685898) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID102685898
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC3(CS)CCCCC3)cnc12
InChIInChI=1S/C15H20N2OS2/c1-11-7-20-13-12(11)16-10-17(14(13)18)8-15(9-19)5-3-2-4-6-15/h7,10,19H,2-6,8-9H2,1H3
InChIKeySPFXWPACYYULPQ-UHFFFAOYSA-N
XLogP3.65
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 102685898) is 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC3(CS)CCCCC3)cnc12.
What is the InChIKey of 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SPFXWPACYYULPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-11-7-20-13-12(11)16-10-17(14(13)18)8-15(9-19)5-3-2-4-6-15/h7,10,19H,2-6,8-9H2,1H3.
What are the key properties of 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one?
7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 308.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[[1-(sulfanylmethyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).