1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone

C14H22N2OS — CID 115927684

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CCSC(C)C2C)c(C)[nH]1
InChIInChI=1S/C14H22N2OS/c1-9-7-13(10(2)15-9)14(17)8-16-5-6-18-12(4)11(16)3/h7,11-12,15H,5-6,8H2,1-4H3
InChIKeyHGPZHNXRVGUDFE-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.64
Rot. Bonds3

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone (PubChem CID 115927684) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone
PubChem CID115927684
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CCSC(C)C2C)c(C)[nH]1
InChIInChI=1S/C14H22N2OS/c1-9-7-13(10(2)15-9)14(17)8-16-5-6-18-12(4)11(16)3/h7,11-12,15H,5-6,8H2,1-4H3
InChIKeyHGPZHNXRVGUDFE-UHFFFAOYSA-N
XLogP2.64
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512428
1-(2-methyl-1H-indol-3-yl)-2-(thiomorpholin-4-yl)ethanone
CID 659447
2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135460633
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 237027
2-amino-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one hydrochloride
CID 165891693
4-amino-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135420571
4-[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-2-one
CID 8547596
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)ethanone
CID 137979504
N-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 164639960
1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-hydroxypyrimidin-2-yl)sulfanyl]ethanone
CID 16426607
S-ethyl 5-methyl-1-pentyl-2-(trifluoromethyl)pyrrole-3-carbothioate
CID 10946738

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone (CID 115927684) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone is Cc1cc(C(=O)CN2CCSC(C)C2C)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone?
The InChIKey is HGPZHNXRVGUDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-9-7-13(10(2)15-9)14(17)8-16-5-6-18-12(4)11(16)3/h7,11-12,15H,5-6,8H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone has a molecular weight of 266.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(2,3-dimethylthiomorpholin-4-yl)ethanone is sourced from PubChem (CID 115927684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).