(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide

C14H11BrN2O3S — CID 26575565

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3S/c1-9-2-3-10(8-12(9)17(19)20)16-14(18)7-5-11-4-6-13(15)21-11/h2-8H,1H3,(H,16,18)/b7-5+
InChIKeyWTSBVDYOHWUWMP-FNORWQNLSA-N
MW367.22 g/mol
LogP4.38
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 26575565) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID26575565
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3S/c1-9-2-3-10(8-12(9)17(19)20)16-14(18)7-5-11-4-6-13(15)21-11/h2-8H,1H3,(H,16,18)/b7-5+
InChIKeyWTSBVDYOHWUWMP-FNORWQNLSA-N
XLogP4.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 54.38
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

3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712503
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 31508611
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
CID 26811859
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 24531576
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide (CID 26575565) is (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is WTSBVDYOHWUWMP-FNORWQNLSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c1-9-2-3-10(8-12(9)17(19)20)16-14(18)7-5-11-4-6-13(15)21-11/h2-8H,1H3,(H,16,18)/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 367.22 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26575565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).