(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

C14H11BrN2O3S — CID 78985779

IUPAC(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1sccc1Br
InChIInChI=1S/C14H11BrN2O3S/c15-12-6-7-21-13(12)9-16-14(18)5-4-10-2-1-3-11(8-10)17(19)20/h1-8H,9H2,(H,16,18)/b5-4+
InChIKeyFINOAFVZIBUWKT-SNAWJCMRSA-N
MW367.22 g/mol
LogP3.75
Rot. Bonds5

About (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 78985779) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID78985779
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1sccc1Br
InChIInChI=1S/C14H11BrN2O3S/c15-12-6-7-21-13(12)9-16-14(18)5-4-10-2-1-3-11(8-10)17(19)20/h1-8H,9H2,(H,16,18)/b5-4+
InChIKeyFINOAFVZIBUWKT-SNAWJCMRSA-N
XLogP3.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 19322983
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
CID 106592019
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide (CID 78985779) is (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1sccc1Br.
What is the InChIKey of (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FINOAFVZIBUWKT-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-12-6-7-21-13(12)9-16-14(18)5-4-10-2-1-3-11(8-10)17(19)20/h1-8H,9H2,(H,16,18)/b5-4+.
What are the key properties of (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 367.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).