(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide

C20H23BrN2O3S — CID 55331312

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCOc1ccc(C(CNC(=O)/C=C/c2ccc(Br)s2)N2CCOCC2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-25-16-4-2-15(3-5-16)18(23-10-12-26-13-11-23)14-22-20(24)9-7-17-6-8-19(21)27-17/h2-9,18H,10-14H2,1H3,(H,22,24)/b9-7+
InChIKeyDMECKZKRPYMZTN-VQHVLOKHSA-N
MW451.39 g/mol
LogP3.72
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide (PubChem CID 55331312) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
PubChem CID55331312
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCOc1ccc(C(CNC(=O)/C=C/c2ccc(Br)s2)N2CCOCC2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-25-16-4-2-15(3-5-16)18(23-10-12-26-13-11-23)14-22-20(24)9-7-17-6-8-19(21)27-17/h2-9,18H,10-14H2,1H3,(H,22,24)/b9-7+
InChIKeyDMECKZKRPYMZTN-VQHVLOKHSA-N
XLogP3.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 51878966
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
ethyl N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carbamate
CID 112502614
2-amino-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide;dihydrochloride
CID 119829745
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
4-methoxy-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 17011129
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460518
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 44892273
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylfuran-3-carboxamide
CID 2998590
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylprop-2-enamide
CID 75281369

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide (CID 55331312) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide is COc1ccc(C(CNC(=O)/C=C/c2ccc(Br)s2)N2CCOCC2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The InChIKey is DMECKZKRPYMZTN-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-25-16-4-2-15(3-5-16)18(23-10-12-26-13-11-23)14-22-20(24)9-7-17-6-8-19(21)27-17/h2-9,18H,10-14H2,1H3,(H,22,24)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide has a molecular weight of 451.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide is sourced from PubChem (CID 55331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).