2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H22N2S — CID 79943759

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc2c(c1)CC(CN1CCN3CCCC3C1)S2
InChIInChI=1S/C16H22N2S/c1-2-6-16-13(4-1)10-15(19-16)12-17-8-9-18-7-3-5-14(18)11-17/h1-2,4,6,14-15H,3,5,7-12H2
InChIKeyHPPGTXYATPWFMA-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.48
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79943759) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79943759
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc2c(c1)CC(CN1CCN3CCCC3C1)S2
InChIInChI=1S/C16H22N2S/c1-2-6-16-13(4-1)10-15(19-16)12-17-8-9-18-7-3-5-14(18)11-17/h1-2,4,6,14-15H,3,5,7-12H2
InChIKeyHPPGTXYATPWFMA-UHFFFAOYSA-N
XLogP2.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79311786
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 80567993
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929794
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidin-4-ol
CID 79227966
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79223714
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
CID 79312215
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpyrrolidine
CID 79318516
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane
CID 79315028
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethyl-1,4-diazepane
CID 79224356
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,2,6,6-tetramethylmorpholine
CID 102745315

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79943759) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc2c(c1)CC(CN1CCN3CCCC3C1)S2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HPPGTXYATPWFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-6-16-13(4-1)10-15(19-16)12-17-8-9-18-7-3-5-14(18)11-17/h1-2,4,6,14-15H,3,5,7-12H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 274.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79943759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).