N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide

C11H14BrNOS — CID 47020173

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNOS/c1-8(2)7-11(14)13-6-5-9-3-4-10(12)15-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyWMCXBJRRQKCKEO-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.14
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide (PubChem CID 47020173) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide
PubChem CID47020173
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C11H14BrNOS/c1-8(2)7-11(14)13-6-5-9-3-4-10(12)15-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyWMCXBJRRQKCKEO-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-ethylthiophene-2-carboxamide
CID 17148841
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 24416324
N-(2-{[(5-bromothiophen-2-yl)methyl]amino}ethyl)acetamide hydrochloride
CID 91663076
tert-Butyl (2-(5-bromothiophen-2-yl)ethyl)carbamate
CID 71819660
N-(2-{[(5-bromothiophen-2-yl)methyl]amino}ethyl)acetamide
CID 28710264
N-[(5-bromothiophen-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 59781614
N-[(5-bromo-3-fluorothiophen-2-yl)methyl]-2,2-dimethylpropanamide
CID 168950860
N-allyl-5-bromothiophene-2-carboxamide
CID 4295906
5-bromo-N-propylthiophene-2-carboxamide
CID 17148619
N-[(4-bromothiophen-2-yl)methyl]acetamide
CID 24974631
3-methyl-N-(thiophen-2-ylmethyl)but-2-enamide
CID 129911337
(E)-3-(5-bromothiophen-2-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924666

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide (CID 47020173) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCCc1ccc(Br)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide?
The InChIKey is WMCXBJRRQKCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-8(2)7-11(14)13-6-5-9-3-4-10(12)15-9/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide has a molecular weight of 288.21 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbut-2-enamide is sourced from PubChem (CID 47020173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).