2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C21H21N5O3S2 — CID 135549112

IUPAC2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21N5O3S2/c1-28-14-6-4-13(5-7-14)19-24-25-21(26(19)11-15-3-2-9-29-15)31-12-17-22-16-8-10-30-18(16)20(27)23-17/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,22,23,27)
InChIKeyFHRNYZJVPNGBEO-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.72
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135549112) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135549112
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC2CCCO2)cc1
InChIInChI=1S/C21H21N5O3S2/c1-28-14-6-4-13(5-7-14)19-24-25-21(26(19)11-15-3-2-9-29-15)31-12-17-22-16-8-10-30-18(16)20(27)23-17/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,22,23,27)
InChIKeyFHRNYZJVPNGBEO-UHFFFAOYSA-N
XLogP3.72
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-chloro-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135749196
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309517
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
CID 24561393
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135579852
7-chloro-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136734057
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135993430
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136966533
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666087
1-[2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 8010755

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FHRNYZJVPNGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-28-14-6-4-13(5-7-14)19-24-25-21(26(19)11-15-3-2-9-29-15)31-12-17-22-16-8-10-30-18(16)20(27)23-17/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,22,23,27).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 455.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135549112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).