(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone

C13H19BrN2OS — CID 115661665

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2cc(Br)cn2CC)CCS1
InChIInChI=1S/C13H19BrN2OS/c1-3-11-9-16(5-6-18-11)13(17)12-7-10(14)8-15(12)4-2/h7-8,11H,3-6,9H2,1-2H3
InChIKeyGWDCRYWSLBICIV-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.24
Rot. Bonds3

About (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone

(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone (PubChem CID 115661665) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
PubChem CID115661665
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2cc(Br)cn2CC)CCS1
InChIInChI=1S/C13H19BrN2OS/c1-3-11-9-16(5-6-18-11)13(17)12-7-10(14)8-15(12)4-2/h7-8,11H,3-6,9H2,1-2H3
InChIKeyGWDCRYWSLBICIV-UHFFFAOYSA-N
XLogP3.24
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
(3-amino-4-methylpyrrolidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 103575979
(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515313
(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone
CID 115661644
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490
(4-bromo-1-propylpyrrol-2-yl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63620195
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656389
(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304407
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone (CID 115661665) is (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone is CCC1CN(C(=O)c2cc(Br)cn2CC)CCS1.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone?
The InChIKey is GWDCRYWSLBICIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-11-9-16(5-6-18-11)13(17)12-7-10(14)8-15(12)4-2/h7-8,11H,3-6,9H2,1-2H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone?
(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).