(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide

C15H21BrN2O2S — CID 26266365

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H21BrN2O2S/c1-5-18(10-13(19)17-15(2,3)4)14(20)9-7-11-6-8-12(16)21-11/h6-9H,5,10H2,1-4H3,(H,17,19)/b9-7+
InChIKeyKAYHBKMCSUPQDB-VQHVLOKHSA-N
MW373.32 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 26266365) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID26266365
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C15H21BrN2O2S/c1-5-18(10-13(19)17-15(2,3)4)14(20)9-7-11-6-8-12(16)21-11/h6-9H,5,10H2,1-4H3,(H,17,19)/b9-7+
InChIKeyKAYHBKMCSUPQDB-VQHVLOKHSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.29
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-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 26266365) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is KAYHBKMCSUPQDB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-5-18(10-13(19)17-15(2,3)4)14(20)9-7-11-6-8-12(16)21-11/h6-9H,5,10H2,1-4H3,(H,17,19)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 373.32 g/mol, XLogP of 3.29, 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-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 26266365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).