3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H18N2OS2 — CID 3245315

IUPAC3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2
InChIInChI=1S/C16H18N2OS2/c1-3-20-16-17-13-9-11(2)21-14(13)15(19)18(16)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyJGCOOJKSNPWWAC-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.44
Rot. Bonds4

About 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3245315) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3245315
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2
InChIInChI=1S/C16H18N2OS2/c1-3-20-16-17-13-9-11(2)21-14(13)15(19)18(16)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyJGCOOJKSNPWWAC-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3245315) is 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2.
What is the InChIKey of 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is JGCOOJKSNPWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-3-20-16-17-13-9-11(2)21-14(13)15(19)18(16)10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 318.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3245315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).