(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C15H21NO2S — CID 66261753

IUPAC(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCC1CCc2sc(C(=O)N3CC[C@@H](O)C3)cc2C1
InChIInChI=1S/C15H21NO2S/c1-2-10-3-4-13-11(7-10)8-14(19-13)15(18)16-6-5-12(17)9-16/h8,10,12,17H,2-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyVXENYFAIECYEPF-TVKKRMFBSA-N
MW279.40 g/mol
LogP2.47
Rot. Bonds2

About (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 66261753) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID66261753
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCC1CCc2sc(C(=O)N3CC[C@@H](O)C3)cc2C1
InChIInChI=1S/C15H21NO2S/c1-2-10-3-4-13-11(7-10)8-14(19-13)15(18)16-6-5-12(17)9-16/h8,10,12,17H,2-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyVXENYFAIECYEPF-TVKKRMFBSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(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]-(4-methylpiperazin-1-yl)methanone
CID 27233203
(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
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
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
(4-amino-3-ethylpiperidin-1-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 81456961
5-ethyl-N-(2-hydroxyethyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655113
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 66261753) is (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CCC1CCc2sc(C(=O)N3CC[C@@H](O)C3)cc2C1.
What is the InChIKey of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is VXENYFAIECYEPF-TVKKRMFBSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-10-3-4-13-11(7-10)8-14(19-13)15(18)16-6-5-12(17)9-16/h8,10,12,17H,2-7,9H2,1H3/t10?,12-/m1/s1.
What are the key properties of (5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 279.40 g/mol, XLogP of 2.47, 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)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 66261753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).