5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C21H18N2OS2 — CID 7609415

IUPAC5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C21H18N2OS2/c1-14-18-20(26-19(14)16-6-4-3-5-7-16)22-13-23(21(18)24)12-15-8-10-17(25-2)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyCTZLMXPRTLAMGR-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.20
Rot. Bonds4

About 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7609415) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID7609415
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCSc1ccc(Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C21H18N2OS2/c1-14-18-20(26-19(14)16-6-4-3-5-7-16)22-13-23(21(18)24)12-15-8-10-17(25-2)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyCTZLMXPRTLAMGR-UHFFFAOYSA-N
XLogP5.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 38973161
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 27540196
N-(4-methoxyphenyl)-4-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzamide
CID 24558348
3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331955
3-[[4-(difluoromethylsulfanyl)phenyl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 49151163
5-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 32925031
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27540236
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 51196300
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylsulfonylphenyl)acetamide
CID 24500038
methyl 2-[(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167879535

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 7609415) is 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is CSc1ccc(Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1.
What is the InChIKey of 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CTZLMXPRTLAMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-14-18-20(26-19(14)16-6-4-3-5-7-16)22-13-23(21(18)24)12-15-8-10-17(25-2)11-9-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.52 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7609415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).