1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone

C9H8BrNOS — CID 116589569

IUPAC1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cscc1Br
InChIInChI=1S/C9H8BrNOS/c1-2-3-11-4-9(12)7-5-13-6-8(7)10/h1,5-6,11H,3-4H2
InChIKeyVWJHAGSMZXIYHM-UHFFFAOYSA-N
MW258.14 g/mol
LogP1.92
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone

1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589569) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589569
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cscc1Br
InChIInChI=1S/C9H8BrNOS/c1-2-3-11-4-9(12)7-5-13-6-8(7)10/h1,5-6,11H,3-4H2
InChIKeyVWJHAGSMZXIYHM-UHFFFAOYSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone (CID 116589569) is 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is VWJHAGSMZXIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-2-3-11-4-9(12)7-5-13-6-8(7)10/h1,5-6,11H,3-4H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone?
1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 258.14 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).