2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide

C21H21N3O2S — CID 2979995

IUPAC2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)COc1ccc(C=C(C#N)C(N)=S)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(2)18-5-3-4-6-19(18)24-20(25)13-26-17-9-7-15(8-10-17)11-16(12-22)21(23)27/h3-11,14H,13H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyDKKXQVFQBJABPG-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.02
Rot. Bonds7

About 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide

2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 2979995) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID2979995
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)COc1ccc(C=C(C#N)C(N)=S)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(2)18-5-3-4-6-19(18)24-20(25)13-26-17-9-7-15(8-10-17)11-16(12-22)21(23)27/h3-11,14H,13H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyDKKXQVFQBJABPG-UHFFFAOYSA-N
XLogP4.02
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
2-phenoxy-N-(2-propan-2-ylphenyl)acetamide
CID 723304
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
2-(4-fluorophenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7768669
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328142
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537510
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-ethylphenoxy)acetate
CID 9272615
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide (CID 2979995) is 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)COc1ccc(C=C(C#N)C(N)=S)cc1.
What is the InChIKey of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is DKKXQVFQBJABPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(2)18-5-3-4-6-19(18)24-20(25)13-26-17-9-7-15(8-10-17)11-16(12-22)21(23)27/h3-11,14H,13H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide?
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2979995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).