N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide

C21H29NO5S — CID 20655017

IUPACN-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)/C(=C\OCC)S2(=O)=O
InChIInChI=1S/C21H29NO5S/c1-3-5-6-7-8-9-10-11-20(23)22-16-12-13-18-17(14-16)21(24)19(15-27-4-2)28(18,25)26/h12-15H,3-11H2,1-2H3,(H,22,23)/b19-15+
InChIKeyLQQIYFRWMAARGA-XDJHFCHBSA-N
MW407.53 g/mol
LogP4.61
Rot. Bonds11

About N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide

N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide (PubChem CID 20655017) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide.

Molecular Properties

Compound NameN-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide
PubChem CID20655017
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC NameN-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)/C(=C\OCC)S2(=O)=O
InChIInChI=1S/C21H29NO5S/c1-3-5-6-7-8-9-10-11-20(23)22-16-12-13-18-17(14-16)21(24)19(15-27-4-2)28(18,25)26/h12-15H,3-11H2,1-2H3,(H,22,23)/b19-15+
InChIKeyLQQIYFRWMAARGA-XDJHFCHBSA-N
XLogP4.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171981229
N-[4-(icosanoylamino)phenyl]icosanamide
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CID 91205980
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
methyl 3-(decanoylamino)benzoate
CID 142485980
N-(4-acetamidophenyl)hexanamide
CID 4953736

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide?
The IUPAC name of N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide (CID 20655017) is N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide.
What is the SMILES notation for N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide?
The canonical SMILES for N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide is CCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)/C(=C\OCC)S2(=O)=O.
What is the InChIKey of N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide?
The InChIKey is LQQIYFRWMAARGA-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-3-5-6-7-8-9-10-11-20(23)22-16-12-13-18-17(14-16)21(24)19(15-27-4-2)28(18,25)26/h12-15H,3-11H2,1-2H3,(H,22,23)/b19-15+.
What are the key properties of N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide?
N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide has a molecular weight of 407.53 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-(ethoxymethylidene)-1,1,3-trioxo-1-benzothiophen-5-yl]decanamide is sourced from PubChem (CID 20655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).