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

C22H19N5OS3 — CID 16612838

IUPAC6-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
SMILESCc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(Cc5cccs5)n4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19N5OS3/c1-12-5-7-14(8-6-12)18-13(2)31-21-19(18)20(28)23-17(24-21)11-30-22-25-16(26-27-22)10-15-4-3-9-29-15/h3-9H,10-11H2,1-2H3,(H,23,24,28)(H,25,26,27)
InChIKeyQVOMVFMTTODRCD-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.33
Rot. Bonds6

About 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

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 (PubChem CID 16612838) has the molecular formula C22H19N5OS3 and a molecular weight of 465.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID16612838
Molecular FormulaC22H19N5OS3
Molecular Weight465.63 g/mol
Exact Mass465.08
IUPAC Name6-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
SMILESCc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(Cc5cccs5)n4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19N5OS3/c1-12-5-7-14(8-6-12)18-13(2)31-21-19(18)20(28)23-17(24-21)11-30-22-25-16(26-27-22)10-15-4-3-9-29-15/h3-9H,10-11H2,1-2H3,(H,23,24,28)(H,25,26,27)
InChIKeyQVOMVFMTTODRCD-UHFFFAOYSA-N
XLogP5.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
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
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-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
6-methyl-5-(4-methylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46519128
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46661779
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-[[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
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167922475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c(C)sc3nc(CSc4n[nH]c(Cc5cccs5)n4)[nH]c(=O)c23)cc1.
What is the InChIKey of 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?
The InChIKey is QVOMVFMTTODRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS3/c1-12-5-7-14(8-6-12)18-13(2)31-21-19(18)20(28)23-17(24-21)11-30-22-25-16(26-27-22)10-15-4-3-9-29-15/h3-9H,10-11H2,1-2H3,(H,23,24,28)(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 465.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16612838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).