4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H24N2S — CID 66208678

IUPAC4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCc2sccc21
InChIInChI=1S/C16H24N2S/c1-2-14-13-9-17-8-11(13)10-18(14)15-4-3-5-16-12(15)6-7-19-16/h6-7,11,13-15,17H,2-5,8-10H2,1H3
InChIKeyISPKMVAZJPUDPR-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.06
Rot. Bonds2

About 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208678) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208678
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCc2sccc21
InChIInChI=1S/C16H24N2S/c1-2-14-13-9-17-8-11(13)10-18(14)15-4-3-5-16-12(15)6-7-19-16/h6-7,11,13-15,17H,2-5,8-10H2,1H3
InChIKeyISPKMVAZJPUDPR-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208678) is 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1CCCc2sccc21.
What is the InChIKey of 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ISPKMVAZJPUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-14-13-9-17-8-11(13)10-18(14)15-4-3-5-16-12(15)6-7-19-16/h6-7,11,13-15,17H,2-5,8-10H2,1H3.
What are the key properties of 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 276.45 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).