2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H19N5O2S2 — CID 2999859

IUPAC2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2cnnc2SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N5O2S2/c1-10-11(2)27-18-15(10)17(25)21-16(22-18)12(3)28-19-23-20-9-24(19)13-5-7-14(26-4)8-6-13/h5-9,12H,1-4H3,(H,21,22,25)
InChIKeyHUKKCFAPUOUOIK-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.04
Rot. Bonds5

About 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2999859) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2999859
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2cnnc2SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N5O2S2/c1-10-11(2)27-18-15(10)17(25)21-16(22-18)12(3)28-19-23-20-9-24(19)13-5-7-14(26-4)8-6-13/h5-9,12H,1-4H3,(H,21,22,25)
InChIKeyHUKKCFAPUOUOIK-UHFFFAOYSA-N
XLogP4.04
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1-(ethylsulfanyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1361981
5-allyl-8-[(4-methoxyphenyl)amino]-2,3-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 1178243
ethyl 2-[({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2238453
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
13-Tert-butyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 137656017
4-[[2-[[4-(4-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2574096
N-(4-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410491
4-allyl-1-[(4-methoxyphenyl)amino]-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1288687
4-(4-methoxyphenyl)-8-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2909321
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2480363
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17433320
N-[4-[[3-[[2-[(1-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]methoxy]phenyl]thiophene-2-carboxamide
CID 145951161

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2999859) is 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-n2cnnc2SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HUKKCFAPUOUOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-10-11(2)27-18-15(10)17(25)21-16(22-18)12(3)28-19-23-20-9-24(19)13-5-7-14(26-4)8-6-13/h5-9,12H,1-4H3,(H,21,22,25).
What are the key properties of 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2999859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).