(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

C15H23NO2S — CID 72916766

IUPAC(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC(C)(C)[C@@](C)(O)C2)csc1C
InChIInChI=1S/C15H23NO2S/c1-6-11-10(2)19-7-12(11)13(17)16-8-14(3,4)15(5,18)9-16/h7,18H,6,8-9H2,1-5H3/t15-/m0/s1
InChIKeyPQIBWKCLMGNLKV-HNNXBMFYSA-N
MW281.42 g/mol
LogP2.85
Rot. Bonds2

About (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone

(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (PubChem CID 72916766) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
PubChem CID72916766
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC(C)(C)[C@@](C)(O)C2)csc1C
InChIInChI=1S/C15H23NO2S/c1-6-11-10(2)19-7-12(11)13(17)16-8-14(3,4)15(5,18)9-16/h7,18H,6,8-9H2,1-5H3/t15-/m0/s1
InChIKeyPQIBWKCLMGNLKV-HNNXBMFYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone (CID 72916766) is (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is CCc1c(C(=O)N2CC(C)(C)[C@@](C)(O)C2)csc1C.
What is the InChIKey of (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
The InChIKey is PQIBWKCLMGNLKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-6-11-10(2)19-7-12(11)13(17)16-8-14(3,4)15(5,18)9-16/h7,18H,6,8-9H2,1-5H3/t15-/m0/s1.
What are the key properties of (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone?
(4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone has a molecular weight of 281.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-methylthiophen-3-yl)-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72916766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).