3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide

C13H17BrN2O2S — CID 71995117

IUPAC3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2O2S/c1-2-6-15-13(18)5-7-16-12(17)4-3-11-8-10(14)9-19-11/h3-4,8-9H,2,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyNYESHJARWGFGOC-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.56
Rot. Bonds7

About 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide

3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide (PubChem CID 71995117) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
PubChem CID71995117
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C13H17BrN2O2S/c1-2-6-15-13(18)5-7-16-12(17)4-3-11-8-10(14)9-19-11/h3-4,8-9H,2,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyNYESHJARWGFGOC-UHFFFAOYSA-N
XLogP2.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 71994781
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 75407879
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide
CID 55977690
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
3-(4-bromothiophen-2-yl)prop-2-enoyl azide
CID 76581155
3-bromo-5-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 99606290
N-[(4-bromothiophen-2-yl)methyl]dodecanamide
CID 65426710
N,N'-dipropyldecanediamide
CID 102239298
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 171139464
3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide (CID 71995117) is 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide is CCCNC(=O)CCNC(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide?
The InChIKey is NYESHJARWGFGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-2-6-15-13(18)5-7-16-12(17)4-3-11-8-10(14)9-19-11/h3-4,8-9H,2,5-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide?
3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide has a molecular weight of 345.26 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide is sourced from PubChem (CID 71995117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).