4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine

C20H19N5O2S2 — CID 24561393

IUPAC4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nnc(Sc3ncnc4ccsc34)n2CC2CCCO2)cc1
InChIInChI=1S/C20H19N5O2S2/c1-26-14-6-4-13(5-7-14)18-23-24-20(25(18)11-15-3-2-9-27-15)29-19-17-16(8-10-28-17)21-12-22-19/h4-8,10,12,15H,2-3,9,11H2,1H3
InChIKeySPUVHVURFIKVBF-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.29
Rot. Bonds6

About 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine

4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine (PubChem CID 24561393) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
PubChem CID24561393
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
SMILESCOc1ccc(-c2nnc(Sc3ncnc4ccsc34)n2CC2CCCO2)cc1
InChIInChI=1S/C20H19N5O2S2/c1-26-14-6-4-13(5-7-14)18-23-24-20(25(18)11-15-3-2-9-27-15)29-19-17-16(8-10-28-17)21-12-22-19/h4-8,10,12,15H,2-3,9,11H2,1H3
InChIKeySPUVHVURFIKVBF-UHFFFAOYSA-N
XLogP4.29
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135549112
2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
CID 75398765
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133424377
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 30823954
N-[[(2S)-oxolan-2-yl]methyl]-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 40811966
6-chloro-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 41165795
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine (CID 24561393) is 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine is COc1ccc(-c2nnc(Sc3ncnc4ccsc34)n2CC2CCCO2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine?
The InChIKey is SPUVHVURFIKVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-26-14-6-4-13(5-7-14)18-23-24-20(25(18)11-15-3-2-9-27-15)29-19-17-16(8-10-28-17)21-12-22-19/h4-8,10,12,15H,2-3,9,11H2,1H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine?
4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine has a molecular weight of 425.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 24561393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).