3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C20H22N6OS2 — CID 55483899

IUPAC3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1sc2nc(C(C)Sc3n[nH]c(=O)n3CCc3ccccc3)nc(N)c2c1C
InChIInChI=1S/C20H22N6OS2/c1-11-12(2)28-18-15(11)16(21)22-17(23-18)13(3)29-20-25-24-19(27)26(20)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,24,27)(H2,21,22,23)
InChIKeyUFHCQFJDTOZXTO-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.87
Rot. Bonds6

About 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 55483899) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID55483899
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1sc2nc(C(C)Sc3n[nH]c(=O)n3CCc3ccccc3)nc(N)c2c1C
InChIInChI=1S/C20H22N6OS2/c1-11-12(2)28-18-15(11)16(21)22-17(23-18)13(3)29-20-25-24-19(27)26(20)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,24,27)(H2,21,22,23)
InChIKeyUFHCQFJDTOZXTO-UHFFFAOYSA-N
XLogP3.87
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8602362
2-[1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 55483538
2-[1-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 55483898
5-(furan-2-yl)-2-[1-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648096
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
2-[1-(1-cyclopropylimidazol-2-yl)sulfanylethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 71899775
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584
2-[[5-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 56520695

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 55483899) is 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is Cc1sc2nc(C(C)Sc3n[nH]c(=O)n3CCc3ccccc3)nc(N)c2c1C.
What is the InChIKey of 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UFHCQFJDTOZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c1-11-12(2)28-18-15(11)16(21)22-17(23-18)13(3)29-20-25-24-19(27)26(20)10-9-14-7-5-4-6-8-14/h4-8,13H,9-10H2,1-3H3,(H,24,27)(H2,21,22,23).
What are the key properties of 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 426.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55483899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).