(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C17H25NO2S — CID 103901032

IUPAC(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCCC1CCc2sc(C(=O)N3CCC(C)C(O)C3)cc2C1
InChIInChI=1S/C17H25NO2S/c1-3-12-4-5-15-13(8-12)9-16(21-15)17(20)18-7-6-11(2)14(19)10-18/h9,11-12,14,19H,3-8,10H2,1-2H3
InChIKeyMAIXEJXQPKFQLR-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.11
Rot. Bonds2

About (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 103901032) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID103901032
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCCC1CCc2sc(C(=O)N3CCC(C)C(O)C3)cc2C1
InChIInChI=1S/C17H25NO2S/c1-3-12-4-5-15-13(8-12)9-16(21-15)17(20)18-7-6-11(2)14(19)10-18/h9,11-12,14,19H,3-8,10H2,1-2H3
InChIKeyMAIXEJXQPKFQLR-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 27233203
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
[(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
(5-ethyl-4-methylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900208
N-[1-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41246977
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
(4,5-dimethylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900652
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 103901032) is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CCC1CCc2sc(C(=O)N3CCC(C)C(O)C3)cc2C1.
What is the InChIKey of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is MAIXEJXQPKFQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-12-4-5-15-13(8-12)9-16(21-15)17(20)18-7-6-11(2)14(19)10-18/h9,11-12,14,19H,3-8,10H2,1-2H3.
What are the key properties of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 307.46 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103901032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).