3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole

C18H29NS — CID 118281783

IUPAC3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCc1ccc([C@H](C)C2CC(C)=NC2C)s1
InChIInChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-18(20-16)14(3)17-12-13(2)19-15(17)4/h10-11,14-15,17H,5-9,12H2,1-4H3/t14-,15?,17?/m1/s1
InChIKeyUGNZHGXLYIYFNR-HPUBIQBYSA-N
MW291.50 g/mol
LogP5.84
Rot. Bonds7

About 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole

3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole (PubChem CID 118281783) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole
PubChem CID118281783
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole
SMILESCCCCCCc1ccc([C@H](C)C2CC(C)=NC2C)s1
InChIInChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-18(20-16)14(3)17-12-13(2)19-15(17)4/h10-11,14-15,17H,5-9,12H2,1-4H3/t14-,15?,17?/m1/s1
InChIKeyUGNZHGXLYIYFNR-HPUBIQBYSA-N
XLogP5.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole (CID 118281783) is 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole is CCCCCCc1ccc([C@H](C)C2CC(C)=NC2C)s1.
What is the InChIKey of 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole?
The InChIKey is UGNZHGXLYIYFNR-HPUBIQBYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-6-7-8-9-16-10-11-18(20-16)14(3)17-12-13(2)19-15(17)4/h10-11,14-15,17H,5-9,12H2,1-4H3/t14-,15?,17?/m1/s1.
What are the key properties of 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole?
3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole has a molecular weight of 291.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-hexylthiophen-2-yl)ethyl]-2,5-dimethyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 118281783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).