(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide

C18H17BrN2O2S — CID 86960799

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1csc(Br)c1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17BrN2O2S/c19-16-9-13(12-24-16)5-6-17(22)20-10-18(23)21-8-7-14-3-1-2-4-15(14)11-21/h1-6,9,12H,7-8,10-11H2,(H,20,22)/b6-5+
InChIKeyOPBNHXHNGHZPKG-AATRIKPKSA-N
MW405.32 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 86960799) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
PubChem CID86960799
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1csc(Br)c1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H17BrN2O2S/c19-16-9-13(12-24-16)5-6-17(22)20-10-18(23)21-8-7-14-3-1-2-4-15(14)11-21/h1-6,9,12H,7-8,10-11H2,(H,20,22)/b6-5+
InChIKeyOPBNHXHNGHZPKG-AATRIKPKSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.22
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-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 111539374
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258820
2-(2-bromo-4-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 33163163
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide (CID 86960799) is (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide is O=C(/C=C/c1csc(Br)c1)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is OPBNHXHNGHZPKG-AATRIKPKSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c19-16-9-13(12-24-16)5-6-17(22)20-10-18(23)21-8-7-14-3-1-2-4-15(14)11-21/h1-6,9,12H,7-8,10-11H2,(H,20,22)/b6-5+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 405.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 86960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).