1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one

C13H18BrNO2S — CID 79045801

IUPAC1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1sccc1Br)N1CCOCC1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,15-4-6-17-7-5-15)12(16)9-11-10(14)3-8-18-11/h3,8H,4-7,9H2,1-2H3
InChIKeyGRDFCGGDWBDANY-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.73
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one

1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one (PubChem CID 79045801) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one
PubChem CID79045801
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1sccc1Br)N1CCOCC1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,15-4-6-17-7-5-15)12(16)9-11-10(14)3-8-18-11/h3,8H,4-7,9H2,1-2H3
InChIKeyGRDFCGGDWBDANY-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(3-bromophenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045436
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
1-(5-bromo-2-fluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79045725
N-[(3-bromothiophen-2-yl)methyl]morpholine-4-carboxamide
CID 78983752
[1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylpentan-2-yl]hydrazine
CID 105241568
4-[(3-bromothiophen-2-yl)methyl]morpholine;(3-bromothiophen-2-yl)-morpholin-4-ylmethanone
CID 161198104
3-bromo-N-(2-methyl-2-morpholin-4-ylpropyl)thiophene-2-sulfonamide
CID 61072491
1-(4-bromothiophen-3-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79595295
1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79052318
2-(3-bromothiophen-2-yl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79668781
1-(3-bromothiophen-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 79055943

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one (CID 79045801) is 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one is CC(C)(C(=O)Cc1sccc1Br)N1CCOCC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one?
The InChIKey is GRDFCGGDWBDANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-13(2,15-4-6-17-7-5-15)12(16)9-11-10(14)3-8-18-11/h3,8H,4-7,9H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one?
1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one has a molecular weight of 332.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-methyl-3-morpholin-4-ylbutan-2-one is sourced from PubChem (CID 79045801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).