(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide

C13H17BrN2O2S — CID 75407495

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide
SMILESCCCN(CC(=O)NC)C(=O)/C=C/c1csc(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-16(8-12(17)15-2)13(18)5-4-10-7-11(14)19-9-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,17)/b5-4+
InChIKeyMYOGTJNUHYZBCA-SNAWJCMRSA-N
MW345.26 g/mol
LogP2.51
Rot. Bonds6

About (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide (PubChem CID 75407495) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide
PubChem CID75407495
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide
SMILESCCCN(CC(=O)NC)C(=O)/C=C/c1csc(Br)c1
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-16(8-12(17)15-2)13(18)5-4-10-7-11(14)19-9-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,17)/b5-4+
InChIKeyMYOGTJNUHYZBCA-SNAWJCMRSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 17400145
(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
CID 17424174
(E)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-thiophen-3-ylprop-2-enamide
CID 24633745
(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 26266365
N-[(5-bromothiophen-3-yl)methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 45817473
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 47110139
3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
CID 47117273
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 47160443
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 47160444
(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide
CID 47160445
(E)-N-(2-amino-2-oxoethyl)-3-(5-bromothiophen-2-yl)-N-butylprop-2-enamide
CID 47203807
(E)-N-(2-amino-2-oxoethyl)-N-butyl-3-thiophen-3-ylprop-2-enamide
CID 47234704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide (CID 75407495) is (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide is CCCN(CC(=O)NC)C(=O)/C=C/c1csc(Br)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide?
The InChIKey is MYOGTJNUHYZBCA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-6-16(8-12(17)15-2)13(18)5-4-10-7-11(14)19-9-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,17)/b5-4+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide has a molecular weight of 345.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-N-[2-(methylamino)-2-oxoethyl]-N-propylprop-2-enamide is sourced from PubChem (CID 75407495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).