2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C17H22N2OS — CID 79214065

IUPAC2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C17H22N2OS/c1-2-14-13-9-18-8-12(13)10-19(14)17(20)16-7-11-5-3-4-6-15(11)21-16/h3-6,12-14,16,18H,2,7-10H2,1H3
InChIKeyLOVAXYWJQXBMAR-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.16
Rot. Bonds2

About 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 79214065) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID79214065
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)C1Cc2ccccc2S1
InChIInChI=1S/C17H22N2OS/c1-2-14-13-9-18-8-12(13)10-19(14)17(20)16-7-11-5-3-4-6-15(11)21-16/h3-6,12-14,16,18H,2,7-10H2,1H3
InChIKeyLOVAXYWJQXBMAR-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 79214065) is 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)C1Cc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is LOVAXYWJQXBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-14-13-9-18-8-12(13)10-19(14)17(20)16-7-11-5-3-4-6-15(11)21-16/h3-6,12-14,16,18H,2,7-10H2,1H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 302.44 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 79214065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).