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

C18H11N3O5S — CID 118571073

IUPAC2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11N3O5S/c19-11-14(8-12-2-1-3-16(9-12)21(23)24)18(22)20-15-5-4-13-6-7-27(25,26)17(13)10-15/h1-10H,(H,20,22)
InChIKeyBMKQFJWVDGPWSO-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.90
Rot. Bonds4

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

2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 118571073) has the molecular formula C18H11N3O5S and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID118571073
Molecular FormulaC18H11N3O5S
Molecular Weight381.37 g/mol
Exact Mass381.04
IUPAC Name2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C18H11N3O5S/c19-11-14(8-12-2-1-3-16(9-12)21(23)24)18(22)20-15-5-4-13-6-7-27(25,26)17(13)10-15/h1-10H,(H,20,22)
InChIKeyBMKQFJWVDGPWSO-UHFFFAOYSA-N
XLogP2.90
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
(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-(2-fluorophenyl)prop-2-enamide
CID 118571106
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 77107180
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 118571073) is 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide is N#CC(=Cc1cccc([N+](=O)[O-])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-nitrophenyl)prop-2-enamide?
The InChIKey is BMKQFJWVDGPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5S/c19-11-14(8-12-2-1-3-16(9-12)21(23)24)18(22)20-15-5-4-13-6-7-27(25,26)17(13)10-15/h1-10H,(H,20,22).
What are the key properties of 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide?
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 381.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 118571073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).