(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C15H11BrN2O2S — CID 39051246

IUPAC(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2csc(Br)c2)cc1
InChIInChI=1S/C15H11BrN2O2S/c1-20-13-4-2-12(3-5-13)18-15(19)11(8-17)6-10-7-14(16)21-9-10/h2-7,9H,1H3,(H,18,19)/b11-6+
InChIKeyQZXYOQIRNFPOLT-IZZDOVSWSA-N
MW363.24 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 39051246) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID39051246
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2csc(Br)c2)cc1
InChIInChI=1S/C15H11BrN2O2S/c1-20-13-4-2-12(3-5-13)18-15(19)11(8-17)6-10-7-14(16)21-9-10/h2-7,9H,1H3,(H,18,19)/b11-6+
InChIKeyQZXYOQIRNFPOLT-IZZDOVSWSA-N
XLogP4.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
(E)-3-(5-bromofuran-2-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2184164
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 86925058

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 39051246) is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2csc(Br)c2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QZXYOQIRNFPOLT-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-20-13-4-2-12(3-5-13)18-15(19)11(8-17)6-10-7-14(16)21-9-10/h2-7,9H,1H3,(H,18,19)/b11-6+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 363.24 g/mol, XLogP of 4.06, 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-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 39051246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).