(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone

C11H15BrN2OS — CID 115634507

IUPAC(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(Br)c[nH]2)C1C
InChIInChI=1S/C11H15BrN2OS/c1-7-8(2)16-4-3-14(7)11(15)10-5-9(12)6-13-10/h5-8,13H,3-4H2,1-2H3
InChIKeyRXOVUGMRRWBDTA-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.74
Rot. Bonds1

About (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone

(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 115634507) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID115634507
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cc(Br)c[nH]2)C1C
InChIInChI=1S/C11H15BrN2OS/c1-7-8(2)16-4-3-14(7)11(15)10-5-9(12)6-13-10/h5-8,13H,3-4H2,1-2H3
InChIKeyRXOVUGMRRWBDTA-UHFFFAOYSA-N
XLogP2.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-1H-pyrrol-2-yl)-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 37448121
(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 113238113
(4-bromo-1H-pyrrol-2-yl)-(3-methylmorpholin-4-yl)methanone
CID 43431802
(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
CID 115634504
(2-bromofuran-3-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 106854402
3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370020
(2,3-dimethylthiomorpholin-4-yl)-(1H-indol-3-yl)methanone
CID 115634509
5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 95967740
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 166209849
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107035978
(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 61244887

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 115634507) is (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone is CC1SCCN(C(=O)c2cc(Br)c[nH]2)C1C.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is RXOVUGMRRWBDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7-8(2)16-4-3-14(7)11(15)10-5-9(12)6-13-10/h5-8,13H,3-4H2,1-2H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone?
(4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 303.23 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).