2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H25N5OS2 — CID 16625768

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H25N5OS2/c1-13-7-9-16(10-8-13)19-14(2)31-22-20(19)21(29)24-18(25-22)12-30-23-26-17(27-28-23)11-15-5-3-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,24,25,29)(H,26,27,28)
InChIKeyCGBITMGBJNEWCY-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.41
Rot. Bonds6

About 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16625768) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16625768
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H25N5OS2/c1-13-7-9-16(10-8-13)19-14(2)31-22-20(19)21(29)24-18(25-22)12-30-23-26-17(27-28-23)11-15-5-3-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,24,25,29)(H,26,27,28)
InChIKeyCGBITMGBJNEWCY-UHFFFAOYSA-N
XLogP5.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630278
6-methyl-5-(4-methylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46519128
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35971031
6-methyl-5-(4-methylphenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24523230
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46815651
2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 55837275
6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46661779
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24649280

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 16625768) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CGBITMGBJNEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-13-7-9-16(10-8-13)19-14(2)31-22-20(19)21(29)24-18(25-22)12-30-23-26-17(27-28-23)11-15-5-3-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,24,25,29)(H,26,27,28).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.62 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16625768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).