N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide

C16H20N2O2S — CID 75940898

IUPACN-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(SC)c(OC)c1
InChIInChI=1S/C16H20N2O2S/c1-4-5-8-18-16(19)13(11-17)9-12-6-7-15(21-3)14(10-12)20-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyKMDGSOXYOVEZEK-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.24
Rot. Bonds7

About N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide

N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 75940898) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
PubChem CID75940898
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(SC)c(OC)c1
InChIInChI=1S/C16H20N2O2S/c1-4-5-8-18-16(19)13(11-17)9-12-6-7-15(21-3)14(10-12)20-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyKMDGSOXYOVEZEK-UHFFFAOYSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 76878218
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide (CID 75940898) is N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide is CCCCNC(=O)C(C#N)=Cc1ccc(SC)c(OC)c1.
What is the InChIKey of N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is KMDGSOXYOVEZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-5-8-18-16(19)13(11-17)9-12-6-7-15(21-3)14(10-12)20-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide?
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 304.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 75940898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).