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

C14H20N2O2S — CID 81118727

IUPAC(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1sccc1OC
InChIInChI=1S/C14H20N2O2S/c1-3-11-10-7-15-6-9(10)8-16(11)14(17)13-12(18-2)4-5-19-13/h4-5,9-11,15H,3,6-8H2,1-2H3
InChIKeyHISGXMTVPSEIRK-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.83
Rot. Bonds3

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

(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone (PubChem CID 81118727) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone
PubChem CID81118727
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1sccc1OC
InChIInChI=1S/C14H20N2O2S/c1-3-11-10-7-15-6-9(10)8-16(11)14(17)13-12(18-2)4-5-19-13/h4-5,9-11,15H,3,6-8H2,1-2H3
InChIKeyHISGXMTVPSEIRK-UHFFFAOYSA-N
XLogP1.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone (CID 81118727) is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone is CCC1C2CNCC2CN1C(=O)c1sccc1OC.
What is the InChIKey of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone?
The InChIKey is HISGXMTVPSEIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-11-10-7-15-6-9(10)8-16(11)14(17)13-12(18-2)4-5-19-13/h4-5,9-11,15H,3,6-8H2,1-2H3.
What are the key properties of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone?
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone has a molecular weight of 280.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).