4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide

C18H16N4O2S — CID 11688920

IUPAC4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O)=C(C#N)C#N
InChIInChI=1S/C18H16N4O2S/c1-10(11(7-19)8-20)4-15(24)22-17-13(9-21)12-5-18(2,3)6-14(23)16(12)25-17/h4-6H2,1-3H3,(H,22,24)
InChIKeyKDVQQQMCSBAGRP-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.47
Rot. Bonds3

About 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide

4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide (PubChem CID 11688920) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide.

Molecular Properties

Compound Name4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide
PubChem CID11688920
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O)=C(C#N)C#N
InChIInChI=1S/C18H16N4O2S/c1-10(11(7-19)8-20)4-15(24)22-17-13(9-21)12-5-18(2,3)6-14(23)16(12)25-17/h4-6H2,1-3H3,(H,22,24)
InChIKeyKDVQQQMCSBAGRP-UHFFFAOYSA-N
XLogP3.47
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide?
The IUPAC name of 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide (CID 11688920) is 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide.
What is the SMILES notation for 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide?
The canonical SMILES for 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide is CC(CC(=O)Nc1sc2c(c1C#N)CC(C)(C)CC2=O)=C(C#N)C#N.
What is the InChIKey of 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide?
The InChIKey is KDVQQQMCSBAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-10(11(7-19)8-20)4-15(24)22-17-13(9-21)12-5-18(2,3)6-14(23)16(12)25-17/h4-6H2,1-3H3,(H,22,24).
What are the key properties of 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide?
4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide has a molecular weight of 352.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyano-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-methylbut-3-enamide is sourced from PubChem (CID 11688920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).