(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

C13H17BrN2O2S — CID 47110139

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-3-15-12(17)9-16(4-2)13(18)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3,(H,15,17)/b8-6+
InChIKeyGJCSEKVUXMRXLE-SOFGYWHQSA-N
MW345.26 g/mol
LogP2.51
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 47110139) 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-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID47110139
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-3-15-12(17)9-16(4-2)13(18)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3,(H,15,17)/b8-6+
InChIKeyGJCSEKVUXMRXLE-SOFGYWHQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (CID 47110139) is (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is CCNC(=O)CN(CC)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is GJCSEKVUXMRXLE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-15-12(17)9-16(4-2)13(18)8-6-10-5-7-11(14)19-10/h5-8H,3-4,9H2,1-2H3,(H,15,17)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-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-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 47110139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).