1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one

C11H17BrN2O2S — CID 70926570

IUPAC1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one
SMILESO=C(CCNCCNCCO)c1ccc(Br)s1
InChIInChI=1S/C11H17BrN2O2S/c12-11-2-1-10(17-11)9(16)3-4-13-5-6-14-7-8-15/h1-2,13-15H,3-8H2
InChIKeyJTDGWKZGQRFOCG-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.25
Rot. Bonds9

About 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one

1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one (PubChem CID 70926570) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one
PubChem CID70926570
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one
SMILESO=C(CCNCCNCCO)c1ccc(Br)s1
InChIInChI=1S/C11H17BrN2O2S/c12-11-2-1-10(17-11)9(16)3-4-13-5-6-14-7-8-15/h1-2,13-15H,3-8H2
InChIKeyJTDGWKZGQRFOCG-UHFFFAOYSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
1,3-bis(5-bromothiophen-2-yl)propan-1-one
CID 71671757
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromothiophen-2-yl)-3-cyclopentylpropan-1-one
CID 61103392
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
2-[bis(2-hydroxyethyl)amino]-1-(5-bromothiophen-2-yl)ethanone
CID 62051248
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
CID 82124402
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
5-bromo-N-[2-(ethylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119508438
3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one
CID 70926054
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-carboxamide
CID 61247480

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one (CID 70926570) is 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one is O=C(CCNCCNCCO)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one?
The InChIKey is JTDGWKZGQRFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c12-11-2-1-10(17-11)9(16)3-4-13-5-6-14-7-8-15/h1-2,13-15H,3-8H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one?
1-(5-bromothiophen-2-yl)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one has a molecular weight of 321.24 g/mol, XLogP of 1.25, 9 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)-3-[2-(2-hydroxyethylamino)ethylamino]propan-1-one is sourced from PubChem (CID 70926570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).