1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one

C16H21NOS — CID 113421218

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC2CSc3ccccc32)C1
InChIInChI=1S/C16H21NOS/c1-2-5-12-8-16(18)17(9-12)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,12-13H,2,5,8-11H2,1H3
InChIKeyKILKJCCTJILTKG-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.52
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one (PubChem CID 113421218) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one
PubChem CID113421218
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC2CSc3ccccc32)C1
InChIInChI=1S/C16H21NOS/c1-2-5-12-8-16(18)17(9-12)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,12-13H,2,5,8-11H2,1H3
InChIKeyKILKJCCTJILTKG-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one (CID 113421218) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(CC2CSc3ccccc32)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one?
The InChIKey is KILKJCCTJILTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-2-5-12-8-16(18)17(9-12)10-13-11-19-15-7-4-3-6-14(13)15/h3-4,6-7,12-13H,2,5,8-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one has a molecular weight of 275.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 113421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).