(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

C16H13BrN2O2S — CID 86925058

IUPAC(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C\c1csc(Br)c1
InChIInChI=1S/C16H13BrN2O2S/c1-2-21-14-6-4-3-5-13(14)19-16(20)12(9-18)7-11-8-15(17)22-10-11/h3-8,10H,2H2,1H3,(H,19,20)/b12-7-
InChIKeyMSHJRIRRRMAZTF-GHXNOFRVSA-N
MW377.26 g/mol
LogP4.45
Rot. Bonds5

About (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide

(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 86925058) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
PubChem CID86925058
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C\c1csc(Br)c1
InChIInChI=1S/C16H13BrN2O2S/c1-2-21-14-6-4-3-5-13(14)19-16(20)12(9-18)7-11-8-15(17)22-10-11/h3-8,10H,2H2,1H3,(H,19,20)/b12-7-
InChIKeyMSHJRIRRRMAZTF-GHXNOFRVSA-N
XLogP4.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.45
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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387
(Z)-2-cyano-3-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 78786001
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 39051246
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (CID 86925058) is (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1NC(=O)/C(C#N)=C\c1csc(Br)c1.
What is the InChIKey of (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is MSHJRIRRRMAZTF-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-2-21-14-6-4-3-5-13(14)19-16(20)12(9-18)7-11-8-15(17)22-10-11/h3-8,10H,2H2,1H3,(H,19,20)/b12-7-.
What are the key properties of (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 377.26 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 86925058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).