1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H26N6OS2 — CID 654672

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H26N6OS2/c1-4-27-19(13-30-21-23-15(2)12-16(3)24-21)25-26-22(27)31-14-20(29)28-11-7-9-17-8-5-6-10-18(17)28/h5-6,8,10,12H,4,7,9,11,13-14H2,1-3H3
InChIKeyVYMSNZUNHOTGMX-UHFFFAOYSA-N
MW454.63 g/mol
LogP4.07
Rot. Bonds7

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 654672) has the molecular formula C22H26N6OS2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID654672
Molecular FormulaC22H26N6OS2
Molecular Weight454.63 g/mol
Exact Mass454.16
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H26N6OS2/c1-4-27-19(13-30-21-23-15(2)12-16(3)24-21)25-26-22(27)31-14-20(29)28-11-7-9-17-8-5-6-10-18(17)28/h5-6,8,10,12H,4,7,9,11,13-14H2,1-3H3
InChIKeyVYMSNZUNHOTGMX-UHFFFAOYSA-N
XLogP4.07
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 856987
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2550341
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 16299919
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
N,N-Diethyl-2-(4-phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650997
2-[4-Ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 656065
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-naphthalen-1-yl-acetamide
CID 1153704
7-[[4-(2,6-Diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2108273
2-[(4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 2363485

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 654672) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VYMSNZUNHOTGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS2/c1-4-27-19(13-30-21-23-15(2)12-16(3)24-21)25-26-22(27)31-14-20(29)28-11-7-9-17-8-5-6-10-18(17)28/h5-6,8,10,12H,4,7,9,11,13-14H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 454.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 654672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).