3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide

C14H13BrN2OS — CID 71875706

IUPAC3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1csc(Br)c1)c1cccnc1
InChIInChI=1S/C14H13BrN2OS/c1-10(12-3-2-6-16-8-12)17-14(18)5-4-11-7-13(15)19-9-11/h2-10H,1H3,(H,17,18)
InChIKeyUFMUHISLQDLDTL-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.80
Rot. Bonds4

About 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide

3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide (PubChem CID 71875706) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide
PubChem CID71875706
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1csc(Br)c1)c1cccnc1
InChIInChI=1S/C14H13BrN2OS/c1-10(12-3-2-6-16-8-12)17-14(18)5-4-11-7-13(15)19-9-11/h2-10H,1H3,(H,17,18)
InChIKeyUFMUHISLQDLDTL-UHFFFAOYSA-N
XLogP3.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.80
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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Related Compounds

(E)-3-(3-aminophenyl)-N-[(1R)-1-pyridin-3-ylethyl]prop-2-enamide
CID 115344800
(E)-N-[(1S)-1-pyridin-3-ylethyl]but-2-enamide
CID 78951181
(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
(E)-N-[1-(1H-pyrazol-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 103855933
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
(E)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 38091744
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide (CID 71875706) is 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide is CC(NC(=O)C=Cc1csc(Br)c1)c1cccnc1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide?
The InChIKey is UFMUHISLQDLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-10(12-3-2-6-16-8-12)17-14(18)5-4-11-7-13(15)19-9-11/h2-10H,1H3,(H,17,18).
What are the key properties of 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide?
3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide has a molecular weight of 337.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-N-(1-pyridin-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 71875706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).