6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H14N2OS2 — CID 7575451

IUPAC6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H14N2OS2/c1-3-9-20-16-17-14(19)13-12(10(2)21-15(13)18-16)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,17,18,19)
InChIKeyBVLIYVLEPKSUQZ-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.24
Rot. Bonds4

About 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7575451) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7575451
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C16H14N2OS2/c1-3-9-20-16-17-14(19)13-12(10(2)21-15(13)18-16)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,17,18,19)
InChIKeyBVLIYVLEPKSUQZ-UHFFFAOYSA-N
XLogP4.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7575451) is 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BVLIYVLEPKSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-3-9-20-16-17-14(19)13-12(10(2)21-15(13)18-16)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3,(H,17,18,19).
What are the key properties of 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7575451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).