6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C15H14N2OS2 — CID 4507745

IUPAC6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H14N2OS2/c1-10-9-12-13(20-10)16-15(19)17(14(12)18)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,19)
InChIKeyMFXMJYSJASUMSL-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.67
Rot. Bonds3

About 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4507745) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4507745
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H14N2OS2/c1-10-9-12-13(20-10)16-15(19)17(14(12)18)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,19)
InChIKeyMFXMJYSJASUMSL-UHFFFAOYSA-N
XLogP3.67
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4507745) is 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2s1.
What is the InChIKey of 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MFXMJYSJASUMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-10-9-12-13(20-10)16-15(19)17(14(12)18)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,19).
What are the key properties of 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4507745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).