N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide

C14H15N3O2S — CID 3505950

IUPACN-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)C(C#N)=C(C)N)cc1
InChIInChI=1S/C14H15N3O2S/c1-9(16)13(7-15)14(19)8-20-12-5-3-11(4-6-12)17-10(2)18/h3-6H,8,16H2,1-2H3,(H,17,18)
InChIKeyFZYUGFIEKBLSNN-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.06
Rot. Bonds5

About N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide

N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide (PubChem CID 3505950) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide
PubChem CID3505950
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)C(C#N)=C(C)N)cc1
InChIInChI=1S/C14H15N3O2S/c1-9(16)13(7-15)14(19)8-20-12-5-3-11(4-6-12)17-10(2)18/h3-6H,8,16H2,1-2H3,(H,17,18)
InChIKeyFZYUGFIEKBLSNN-UHFFFAOYSA-N
XLogP2.06
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
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N-[4-(2-sulfanylethylsulfanyl)phenyl]acetamide
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N-[4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
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ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
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CID 27355031

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide (CID 3505950) is N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)C(C#N)=C(C)N)cc1.
What is the InChIKey of N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide?
The InChIKey is FZYUGFIEKBLSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9(16)13(7-15)14(19)8-20-12-5-3-11(4-6-12)17-10(2)18/h3-6H,8,16H2,1-2H3,(H,17,18).
What are the key properties of N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide?
N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 3505950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).