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

C14H8BrFN2OS — CID 7911703

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H8BrFN2OS/c15-10-6-11(20-8-10)5-9(7-17)14(19)18-13-4-2-1-3-12(13)16/h1-6,8H,(H,18,19)/b9-5+
InChIKeyJGBBCNNLOPMPNO-WEVVVXLNSA-N
MW351.20 g/mol
LogP4.20
Rot. Bonds3

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

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 7911703) has the molecular formula C14H8BrFN2OS and a molecular weight of 351.20 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID7911703
Molecular FormulaC14H8BrFN2OS
Molecular Weight351.20 g/mol
Exact Mass349.95
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H8BrFN2OS/c15-10-6-11(20-8-10)5-9(7-17)14(19)18-13-4-2-1-3-12(13)16/h1-6,8H,(H,18,19)/b9-5+
InChIKeyJGBBCNNLOPMPNO-WEVVVXLNSA-N
XLogP4.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.20
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-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337234
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 24604491
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
2-cyano-N-(2-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 842183
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 7911703) is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is JGBBCNNLOPMPNO-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H8BrFN2OS/c15-10-6-11(20-8-10)5-9(7-17)14(19)18-13-4-2-1-3-12(13)16/h1-6,8H,(H,18,19)/b9-5+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 351.20 g/mol, XLogP of 4.20, 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-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).