(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C13H17BrN2O2S — CID 17400145

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-9(2)15-12(17)8-16(3)13(18)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3,(H,15,17)/b7-5+
InChIKeyHSVQUBUPXXZQAZ-FNORWQNLSA-N
MW345.26 g/mol
LogP2.51
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 17400145) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID17400145
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCC(C)NC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-9(2)15-12(17)8-16(3)13(18)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3,(H,15,17)/b7-5+
InChIKeyHSVQUBUPXXZQAZ-FNORWQNLSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 17400145) is (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CN(C)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is HSVQUBUPXXZQAZ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-9(2)15-12(17)8-16(3)13(18)7-5-10-4-6-11(14)19-10/h4-7,9H,8H2,1-3H3,(H,15,17)/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 345.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 17400145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).