2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one

C9H12BrNO2S — CID 116567394

IUPAC2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNO2S/c1-13-3-2-8(11)9(12)6-4-14-5-7(6)10/h4-5,8H,2-3,11H2,1H3
InChIKeyBOCUMWMSUIBZFE-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.06
Rot. Bonds5

About 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one

2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one (PubChem CID 116567394) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
PubChem CID116567394
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNO2S/c1-13-3-2-8(11)9(12)6-4-14-5-7(6)10/h4-5,8H,2-3,11H2,1H3
InChIKeyBOCUMWMSUIBZFE-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Bromothiophen-3-yl)-4-methoxybutan-1-one
CID 79595729
2-Amino-4-methoxy-1-(2-methylthiophen-3-yl)butan-1-one
CID 102839408
2-Amino-1-(4-bromothiophen-3-yl)-3-methylbutan-1-one
CID 116549070
2-Amino-1-(4-bromothiophen-3-yl)propan-1-one
CID 116551796
2-Amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one
CID 116552074
2-Amino-1-(4-bromothiophen-3-yl)-3-methylpentan-1-one
CID 116552852
2-Amino-1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
CID 116553618
2-Amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116554721
3-Amino-1-(4-bromothiophen-3-yl)butan-1-one
CID 116555990
2-Amino-1-(4-bromothiophen-3-yl)hexan-1-one
CID 116556824
(4-Bromothiophen-3-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 116560706
(4-Bromothiophen-3-yl)-[4-(methylamino)oxolan-3-yl]methanone
CID 116561499

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one (CID 116567394) is 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one is COCCC(N)C(=O)c1cscc1Br.
What is the InChIKey of 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
The InChIKey is BOCUMWMSUIBZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-13-3-2-8(11)9(12)6-4-14-5-7(6)10/h4-5,8H,2-3,11H2,1H3.
What are the key properties of 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one has a molecular weight of 278.17 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 116567394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).