1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one

C10H12BrNOS — CID 116589662

IUPAC1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C10H12BrNOS/c1-2-5-12-7-8(13)6-9-3-4-10(11)14-9/h2-4,12H,1,5-7H2
InChIKeyYPGMOABHVWQRFE-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.40
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one

1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589662) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589662
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C10H12BrNOS/c1-2-5-12-7-8(13)6-9-3-4-10(11)14-9/h2-4,12H,1,5-7H2
InChIKeyYPGMOABHVWQRFE-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589847
1-(3-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589848
4-[(5-bromothiophen-2-yl)methylamino]-N-prop-2-enylbenzamide
CID 60931989
1-(prop-2-enylamino)-3-pyridin-2-ylpropan-2-one
CID 116589890
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-prop-2-enylpropanamide
CID 113220333
1-(prop-2-enylamino)-4-thiophen-2-ylbutan-2-one
CID 116589779
N-[2-(5-bromothiophen-2-yl)ethyl]but-3-en-1-amine
CID 106046795
2-(5-bromothiophen-2-yl)-2-oxo-N-prop-2-enylacetamide
CID 82124082
N-[2-(5-bromothiophen-2-yl)ethyl]formamide
CID 106043586
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
1-(5-bromothiophen-2-yl)-3-pyridin-2-ylpropan-2-one
CID 62620028
4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
CID 116608350

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one (CID 116589662) is 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is YPGMOABHVWQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-2-5-12-7-8(13)6-9-3-4-10(11)14-9/h2-4,12H,1,5-7H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one?
1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 274.18 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).