2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C21H17N5O2S3 — CID 55320352

IUPAC2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(SC(C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)n[nH]2)cc1
InChIInChI=1S/C21H17N5O2S3/c1-11(31-21-24-18(25-26-21)12-5-7-13(28-2)8-6-12)17-22-19(27)16-14(10-30-20(16)23-17)15-4-3-9-29-15/h3-11H,1-2H3,(H,22,23,27)(H,24,25,26)
InChIKeyOLQCAPTYLWCJRB-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.36
Rot. Bonds6

About 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55320352) has the molecular formula C21H17N5O2S3 and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55320352
Molecular FormulaC21H17N5O2S3
Molecular Weight467.60 g/mol
Exact Mass467.05
IUPAC Name2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(SC(C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)n[nH]2)cc1
InChIInChI=1S/C21H17N5O2S3/c1-11(31-21-24-18(25-26-21)12-5-7-13(28-2)8-6-12)17-22-19(27)16-14(10-30-20(16)23-17)15-4-3-9-29-15/h3-11H,1-2H3,(H,22,23,27)(H,24,25,26)
InChIKeyOLQCAPTYLWCJRB-UHFFFAOYSA-N
XLogP5.36
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55373643
2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135860138
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629941
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008174
2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4884624
2-[(1S)-1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9291616
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
2-[(1R)-1-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135928335
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782058

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55320352) is 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc(SC(C)c3nc4scc(-c5cccs5)c4c(=O)[nH]3)n[nH]2)cc1.
What is the InChIKey of 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OLQCAPTYLWCJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S3/c1-11(31-21-24-18(25-26-21)12-5-7-13(28-2)8-6-12)17-22-19(27)16-14(10-30-20(16)23-17)15-4-3-9-29-15/h3-11H,1-2H3,(H,22,23,27)(H,24,25,26).
What are the key properties of 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 467.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55320352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).