(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide

C14H7BrCl2N2OS — CID 18274571

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H7BrCl2N2OS/c15-13-2-1-12(21-13)3-8(7-18)14(20)19-11-5-9(16)4-10(17)6-11/h1-6H,(H,19,20)/b8-3+
InChIKeyAGAIMMNJCJDTHW-FPYGCLRLSA-N
MW402.10 g/mol
LogP5.36
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide (PubChem CID 18274571) has the molecular formula C14H7BrCl2N2OS and a molecular weight of 402.10 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
PubChem CID18274571
Molecular FormulaC14H7BrCl2N2OS
Molecular Weight402.10 g/mol
Exact Mass399.88
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H7BrCl2N2OS/c15-13-2-1-12(21-13)3-8(7-18)14(20)19-11-5-9(16)4-10(17)6-11/h1-6H,(H,19,20)/b8-3+
InChIKeyAGAIMMNJCJDTHW-FPYGCLRLSA-N
XLogP5.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 55.36
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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Related Compounds

(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 19629277
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide (CID 18274571) is (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(Br)s1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?
The InChIKey is AGAIMMNJCJDTHW-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H7BrCl2N2OS/c15-13-2-1-12(21-13)3-8(7-18)14(20)19-11-5-9(16)4-10(17)6-11/h1-6H,(H,19,20)/b8-3+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide has a molecular weight of 402.10 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 18274571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).