(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide

C10H9BrN2OS — CID 679454

IUPAC(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide
SMILESCCc1sc(/C=C(/C#N)C(N)=O)cc1Br
InChIInChI=1S/C10H9BrN2OS/c1-2-9-8(11)4-7(15-9)3-6(5-12)10(13)14/h3-4H,2H2,1H3,(H2,13,14)/b6-3-
InChIKeyGMBACANELUGELY-UTCJRWHESA-N
MW285.17 g/mol
LogP2.47
Rot. Bonds3

About (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide

(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide (PubChem CID 679454) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide
PubChem CID679454
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide
SMILESCCc1sc(/C=C(/C#N)C(N)=O)cc1Br
InChIInChI=1S/C10H9BrN2OS/c1-2-9-8(11)4-7(15-9)3-6(5-12)10(13)14/h3-4H,2H2,1H3,(H2,13,14)/b6-3-
InChIKeyGMBACANELUGELY-UTCJRWHESA-N
XLogP2.47
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide (CID 679454) is (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide is CCc1sc(/C=C(/C#N)C(N)=O)cc1Br.
What is the InChIKey of (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is GMBACANELUGELY-UTCJRWHESA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-2-9-8(11)4-7(15-9)3-6(5-12)10(13)14/h3-4H,2H2,1H3,(H2,13,14)/b6-3-.
What are the key properties of (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide?
(Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 285.17 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-5-ethylthiophen-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 679454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).