1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one

C9H12BrNO3S — CID 140598923

IUPAC1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
SMILESCC(NC(C)(O)O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO3S/c1-5(11-9(2,13)14)8(12)6-3-4-7(10)15-6/h3-5,11,13-14H,1-2H3
InChIKeyMKLNVEJAICXKKF-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.33
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one

1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one (PubChem CID 140598923) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
PubChem CID140598923
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
SMILESCC(NC(C)(O)O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO3S/c1-5(11-9(2,13)14)8(12)6-3-4-7(10)15-6/h3-5,11,13-14H,1-2H3
InChIKeyMKLNVEJAICXKKF-UHFFFAOYSA-N
XLogP1.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)anilino]propan-1-one
CID 140598902
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 103895550
1-(5-bromothiophen-2-yl)-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923505
1-(5-bromothiophen-2-yl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826737
methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
CID 82490118
1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911
2-(5-bromothiophen-2-yl)-N-tert-butyl-2-oxoacetamide
CID 82124453
2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
CID 140598896
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 35187078

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one (CID 140598923) is 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one is CC(NC(C)(O)O)C(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one?
The InChIKey is MKLNVEJAICXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-5(11-9(2,13)14)8(12)6-3-4-7(10)15-6/h3-5,11,13-14H,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one?
1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one has a molecular weight of 294.17 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one is sourced from PubChem (CID 140598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).