[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone

C19H24FNOS — CID 66679467

IUPAC[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone
SMILESCC(C)(C)CCC1(C(=O)c2csc3c(F)cccc23)CCNC1
InChIInChI=1S/C19H24FNOS/c1-18(2,3)7-8-19(9-10-21-12-19)17(22)14-11-23-16-13(14)5-4-6-15(16)20/h4-6,11,21H,7-10,12H2,1-3H3
InChIKeyPYVJGAJSQAJKLP-UHFFFAOYSA-N
MW333.47 g/mol
LogP5.03
Rot. Bonds4

About [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone

[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone (PubChem CID 66679467) has the molecular formula C19H24FNOS and a molecular weight of 333.47 g/mol. Its IUPAC name is [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone
PubChem CID66679467
Molecular FormulaC19H24FNOS
Molecular Weight333.47 g/mol
Exact Mass333.16
IUPAC Name[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone
SMILESCC(C)(C)CCC1(C(=O)c2csc3c(F)cccc23)CCNC1
InChIInChI=1S/C19H24FNOS/c1-18(2,3)7-8-19(9-10-21-12-19)17(22)14-11-23-16-13(14)5-4-6-15(16)20/h4-6,11,21H,7-10,12H2,1-3H3
InChIKeyPYVJGAJSQAJKLP-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone (CID 66679467) is [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone is CC(C)(C)CCC1(C(=O)c2csc3c(F)cccc23)CCNC1.
What is the InChIKey of [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone?
The InChIKey is PYVJGAJSQAJKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNOS/c1-18(2,3)7-8-19(9-10-21-12-19)17(22)14-11-23-16-13(14)5-4-6-15(16)20/h4-6,11,21H,7-10,12H2,1-3H3.
What are the key properties of [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone?
[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone has a molecular weight of 333.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(7-fluoro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 66679467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).