[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C17H22N4OS — CID 95292776

IUPAC[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC[C@@H]1CCc2sc(C(=O)N3CCn4c(C)nnc4C3)cc2C1
InChIInChI=1S/C17H22N4OS/c1-3-12-4-5-14-13(8-12)9-15(23-14)17(22)20-6-7-21-11(2)18-19-16(21)10-20/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyBBHDMGZVHOTGSF-GFCCVEGCSA-N
MW330.46 g/mol
LogP2.82
Rot. Bonds2

About [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 95292776) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID95292776
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC[C@@H]1CCc2sc(C(=O)N3CCn4c(C)nnc4C3)cc2C1
InChIInChI=1S/C17H22N4OS/c1-3-12-4-5-14-13(8-12)9-15(23-14)17(22)20-6-7-21-11(2)18-19-16(21)10-20/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyBBHDMGZVHOTGSF-GFCCVEGCSA-N
XLogP2.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone with MolForge

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Related Compounds

[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261753
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901032
N-[1-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41246977
(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900434
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43092363
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
CID 60990092

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 95292776) is [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CC[C@@H]1CCc2sc(C(=O)N3CCn4c(C)nnc4C3)cc2C1.
What is the InChIKey of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is BBHDMGZVHOTGSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-12-4-5-14-13(8-12)9-15(23-14)17(22)20-6-7-21-11(2)18-19-16(21)10-20/h9,12H,3-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 95292776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).