1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H20N4O2S2 — CID 26017009

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCc4sccc4C3)n2C)cc1
InChIInChI=1S/C19H20N4O2S2/c1-22-18(13-3-5-15(25-2)6-4-13)20-21-19(22)27-12-17(24)23-9-7-16-14(11-23)8-10-26-16/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyQUPFFEUXOAFLRB-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.23
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 26017009) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID26017009
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCc4sccc4C3)n2C)cc1
InChIInChI=1S/C19H20N4O2S2/c1-22-18(13-3-5-15(25-2)6-4-13)20-21-19(22)27-12-17(24)23-9-7-16-14(11-23)8-10-26-16/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyQUPFFEUXOAFLRB-UHFFFAOYSA-N
XLogP3.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17453804
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24605564
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2599384
1-[(2S)-2-ethylmorpholin-4-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 52522210
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17459105
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 26017009) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)N3CCc4sccc4C3)n2C)cc1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QUPFFEUXOAFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-22-18(13-3-5-15(25-2)6-4-13)20-21-19(22)27-12-17(24)23-9-7-16-14(11-23)8-10-26-16/h3-6,8,10H,7,9,11-12H2,1-2H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 26017009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).