(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

C14H7BrCl2N2OS — CID 7969380

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H7BrCl2N2OS/c15-9-4-11(21-7-9)3-8(6-18)14(20)19-13-2-1-10(16)5-12(13)17/h1-5,7H,(H,19,20)/b8-3+
InChIKeyJZUJWPJAQZSVBQ-FPYGCLRLSA-N
MW402.10 g/mol
LogP5.36
Rot. Bonds3

About (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 7969380) has the molecular formula C14H7BrCl2N2OS and a molecular weight of 402.10 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID7969380
Molecular FormulaC14H7BrCl2N2OS
Molecular Weight402.10 g/mol
Exact Mass399.88
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H7BrCl2N2OS/c15-9-4-11(21-7-9)3-8(6-18)14(20)19-13-2-1-10(16)5-12(13)17/h1-5,7H,(H,19,20)/b8-3+
InChIKeyJZUJWPJAQZSVBQ-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)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 4565061
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
CID 108828792
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108828865
methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 75534235

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (CID 7969380) is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is JZUJWPJAQZSVBQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H7BrCl2N2OS/c15-9-4-11(21-7-9)3-8(6-18)14(20)19-13-2-1-10(16)5-12(13)17/h1-5,7H,(H,19,20)/b8-3+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-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-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 7969380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).