5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one

C25H26N2OS2 — CID 126127945

IUPAC5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3cccc(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C25H26N2OS2/c1-5-8-21-18(4)22-23(30-21)26-25(29-15-19-11-6-9-16(2)13-19)27(24(22)28)20-12-7-10-17(3)14-20/h6-7,9-14H,5,8,15H2,1-4H3
InChIKeyXGFQTKAGXNTWLQ-UHFFFAOYSA-N
MW434.63 g/mol
LogP6.62
Rot. Bonds6

About 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one

5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126127945) has the molecular formula C25H26N2OS2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126127945
Molecular FormulaC25H26N2OS2
Molecular Weight434.63 g/mol
Exact Mass434.15
IUPAC Name5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3cccc(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C
InChIInChI=1S/C25H26N2OS2/c1-5-8-21-18(4)22-23(30-21)26-25(29-15-19-11-6-9-16(2)13-19)27(24(22)28)20-12-7-10-17(3)14-20/h6-7,9-14H,5,8,15H2,1-4H3
InChIKeyXGFQTKAGXNTWLQ-UHFFFAOYSA-N
XLogP6.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
N-(3-chlorophenyl)-2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126115610
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
2-[5-methyl-3-(3-methylphenyl)-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126121413
3-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126122854
2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
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-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126127945) is 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCc3cccc(C)c3)n(-c3cccc(C)c3)c(=O)c2c1C.
What is the InChIKey of 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XGFQTKAGXNTWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS2/c1-5-8-21-18(4)22-23(30-21)26-25(29-15-19-11-6-9-16(2)13-19)27(24(22)28)20-12-7-10-17(3)14-20/h6-7,9-14H,5,8,15H2,1-4H3.
What are the key properties of 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one?
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.63 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126127945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).