[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

C16H24N2OS — CID 27233203

IUPAC[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC[C@@H]1CCc2sc(C(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C16H24N2OS/c1-3-12-4-5-14-13(10-12)11-15(20-14)16(19)18-8-6-17(2)7-9-18/h11-12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyOSTWXXGGLCXOBV-GFCCVEGCSA-N
MW292.45 g/mol
LogP2.65
Rot. Bonds2

About [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 27233203) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID27233203
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC[C@@H]1CCc2sc(C(=O)N3CCN(C)CC3)cc2C1
InChIInChI=1S/C16H24N2OS/c1-3-12-4-5-14-13(10-12)11-15(20-14)16(19)18-8-6-17(2)7-9-18/h11-12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeyOSTWXXGGLCXOBV-GFCCVEGCSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261753
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901032
[(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
N-[1-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41246977
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
(5R)-5-ethyl-N-ethylsulfonyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52502681
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 27233203) is [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is CC[C@@H]1CCc2sc(C(=O)N3CCN(C)CC3)cc2C1.
What is the InChIKey of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OSTWXXGGLCXOBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-12-4-5-14-13(10-12)11-15(20-14)16(19)18-8-6-17(2)7-9-18/h11-12H,3-10H2,1-2H3/t12-/m1/s1.
What are the key properties of [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 292.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 27233203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).