1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one

C10H10BrNOS — CID 116589550

IUPAC1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1sccc1Br
InChIInChI=1S/C10H10BrNOS/c1-2-4-12-7-8(13)6-10-9(11)3-5-14-10/h1,3,5,12H,4,6-7H2
InChIKeyWFLNMKVKAXSVDA-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.85
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one (PubChem CID 116589550) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one
PubChem CID116589550
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1sccc1Br
InChIInChI=1S/C10H10BrNOS/c1-2-4-12-7-8(13)6-10-9(11)3-5-14-10/h1,3,5,12H,4,6-7H2
InChIKeyWFLNMKVKAXSVDA-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589848
1-(3-bromothiophen-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954901
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(azetidin-3-yl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 116582373
1-(furan-2-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589494
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
1-(3-bromothiophen-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 114969770
1-(prop-2-ynylamino)pent-4-yn-2-one
CID 116589319
1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
1-(3-bromothiophen-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 105092784
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 164654006

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one (CID 116589550) is 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one is C#CCNCC(=O)Cc1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one?
The InChIKey is WFLNMKVKAXSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c1-2-4-12-7-8(13)6-10-9(11)3-5-14-10/h1,3,5,12H,4,6-7H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one?
1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one has a molecular weight of 272.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one is sourced from PubChem (CID 116589550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).