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

C18H10F2N2O3S — CID 118571059

IUPAC(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C/c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H10F2N2O3S/c19-15-2-1-3-16(20)14(15)8-12(10-21)18(23)22-13-5-4-11-6-7-26(24,25)17(11)9-13/h1-9H,(H,22,23)/b12-8-
InChIKeyLHLIFSZRQRRINY-WQLSENKSSA-N
MW372.35 g/mol
LogP3.27
Rot. Bonds3

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

(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (PubChem CID 118571059) has the molecular formula C18H10F2N2O3S and a molecular weight of 372.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
PubChem CID118571059
Molecular FormulaC18H10F2N2O3S
Molecular Weight372.35 g/mol
Exact Mass372.04
IUPAC Name(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#C/C(=C/c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H10F2N2O3S/c19-15-2-1-3-16(20)14(15)8-12(10-21)18(23)22-13-5-4-11-6-7-26(24,25)17(11)9-13/h1-9H,(H,22,23)/b12-8-
InChIKeyLHLIFSZRQRRINY-WQLSENKSSA-N
XLogP3.27
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.27
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 (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 118571106
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 118571080
3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571088
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77107179
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
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-(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
(E)-2-cyano-3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 129179579
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (CID 118571059) is (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is N#C/C(=C/c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The InChIKey is LHLIFSZRQRRINY-WQLSENKSSA-N. The full InChI is InChI=1S/C18H10F2N2O3S/c19-15-2-1-3-16(20)14(15)8-12(10-21)18(23)22-13-5-4-11-6-7-26(24,25)17(11)9-13/h1-9H,(H,22,23)/b12-8-.
What are the key properties of (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide has a molecular weight of 372.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is sourced from PubChem (CID 118571059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).