2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide

C18H11FN2O3S — CID 118571080

IUPAC2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11FN2O3S/c19-15-3-1-2-12(9-15)8-14(11-20)18(22)21-16-5-4-13-6-7-25(23,24)17(13)10-16/h1-10H,(H,21,22)
InChIKeyKZPGZUOMDNLTJZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.13
Rot. Bonds3

About 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 118571080) has the molecular formula C18H11FN2O3S and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
PubChem CID118571080
Molecular FormulaC18H11FN2O3S
Molecular Weight354.36 g/mol
Exact Mass354.05
IUPAC Name2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11FN2O3S/c19-15-3-1-2-12(9-15)8-14(11-20)18(22)21-16-5-4-13-6-7-25(23,24)17(13)10-16/h1-10H,(H,21,22)
InChIKeyKZPGZUOMDNLTJZ-UHFFFAOYSA-N
XLogP3.13
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.13
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'}

Analyze 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571088
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571059
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 118571106
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 77107180
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077
(Z)-2-cyano-3-(5-cyano-1H-indol-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571098
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide (CID 118571080) is 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide is N#CC(=Cc1cccc(F)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is KZPGZUOMDNLTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3S/c19-15-3-1-2-12(9-15)8-14(11-20)18(22)21-16-5-4-13-6-7-25(23,24)17(13)10-16/h1-10H,(H,21,22).
What are the key properties of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide?
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 354.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 118571080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).