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

C18H11ClN2O3S — CID 118571088

IUPAC3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#CC(=Cc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11ClN2O3S/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)
InChIKeyGOXYFMBNDPZJKM-UHFFFAOYSA-N
MW370.82 g/mol
LogP3.64
Rot. Bonds3

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

3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (PubChem CID 118571088) has the molecular formula C18H11ClN2O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
PubChem CID118571088
Molecular FormulaC18H11ClN2O3S
Molecular Weight370.82 g/mol
Exact Mass370.02
IUPAC Name3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
SMILESN#CC(=Cc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11ClN2O3S/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)
InChIKeyGOXYFMBNDPZJKM-UHFFFAOYSA-N
XLogP3.64
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 53.64
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'}

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Related Compounds

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 118571080
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
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 118583145
(Z)-2-cyano-3-(2,6-difluorophenyl)-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571059
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
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-(2-methoxyphenyl)prop-2-enamide
CID 77107180
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-2-cyano-3-cyclohexyl-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571077
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The IUPAC name of 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide (CID 118571088) is 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The canonical SMILES for 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is N#CC(=Cc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
The InChIKey is GOXYFMBNDPZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3S/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 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide?
3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide has a molecular weight of 370.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide is sourced from PubChem (CID 118571088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).