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

C13H17BrN2O2S — CID 17424174

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-13(2,3)16-12(18)8-15-11(17)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)/b7-5+
InChIKeySLIRZCBNQSCVKB-FNORWQNLSA-N
MW345.26 g/mol
LogP2.55
Rot. Bonds4

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

(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 17424174) 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-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
PubChem CID17424174
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2O2S/c1-13(2,3)16-12(18)8-15-11(17)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)/b7-5+
InChIKeySLIRZCBNQSCVKB-FNORWQNLSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
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]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide (CID 17424174) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide is CC(C)(C)NC(=O)CNC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is SLIRZCBNQSCVKB-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-13(2,3)16-12(18)8-15-11(17)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 345.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 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]prop-2-enamide is sourced from PubChem (CID 17424174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).