5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one

C27H24N2OS2 — CID 126120621

IUPAC5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C27H24N2OS2/c1-3-9-23-18(2)24-25(32-23)28-27(29(26(24)30)22-12-5-4-6-13-22)31-17-19-14-15-20-10-7-8-11-21(20)16-19/h4-8,10-16H,3,9,17H2,1-2H3
InChIKeyGPBCSENLBVCFBE-UHFFFAOYSA-N
MW456.64 g/mol
LogP7.15
Rot. Bonds6

About 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one

5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126120621) has the molecular formula C27H24N2OS2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126120621
Molecular FormulaC27H24N2OS2
Molecular Weight456.64 g/mol
Exact Mass456.13
IUPAC Name5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C27H24N2OS2/c1-3-9-23-18(2)24-25(32-23)28-27(29(26(24)30)22-12-5-4-6-13-22)31-17-19-14-15-20-10-7-8-11-21(20)16-19/h4-8,10-16H,3,9,17H2,1-2H3
InChIKeyGPBCSENLBVCFBE-UHFFFAOYSA-N
XLogP7.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126119100
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
N-benzyl-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126123904
3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126122854
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126120621) is 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCc3ccc4ccccc4c3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GPBCSENLBVCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2OS2/c1-3-9-23-18(2)24-25(32-23)28-27(29(26(24)30)22-12-5-4-6-13-22)31-17-19-14-15-20-10-7-8-11-21(20)16-19/h4-8,10-16H,3,9,17H2,1-2H3.
What are the key properties of 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one?
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 456.64 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126120621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).