7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one

C16H16N2OS2 — CID 102685900

IUPAC7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(CS)c3ccccc3)cnc12
InChIInChI=1S/C16H16N2OS2/c1-11-9-21-15-14(11)17-10-18(16(15)19)7-13(8-20)12-5-3-2-4-6-12/h2-6,9-10,13,20H,7-8H2,1H3
InChIKeyDSJAKQPOILTWOF-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.48
Rot. Bonds4

About 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one

7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 102685900) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID102685900
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(CS)c3ccccc3)cnc12
InChIInChI=1S/C16H16N2OS2/c1-11-9-21-15-14(11)17-10-18(16(15)19)7-13(8-20)12-5-3-2-4-6-12/h2-6,9-10,13,20H,7-8H2,1H3
InChIKeyDSJAKQPOILTWOF-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685349
3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39804649
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
3-[(E)-3-chloroprop-2-enyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685617
3-[(2,6-dichlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685639
7-methyl-3-(3-methyl-2-oxobutyl)thieno[3,2-d]pyrimidin-4-one
CID 102685394
7-methyl-3-[(4-methylpyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 146130098
3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685321
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685698
3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
3-[(3,5-dimethylphenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685812

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one (CID 102685900) is 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC(CS)c3ccccc3)cnc12.
What is the InChIKey of 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DSJAKQPOILTWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11-9-21-15-14(11)17-10-18(16(15)19)7-13(8-20)12-5-3-2-4-6-12/h2-6,9-10,13,20H,7-8H2,1H3.
What are the key properties of 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one?
7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 316.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-phenyl-3-sulfanylpropyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).