(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide

C21H23N3OS — CID 25111782

IUPAC(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESCN(C)CCCSc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-24(2)13-8-14-26-20-12-7-6-11-19(20)23-21(25)18(16-22)15-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,23,25)/b18-15+
InChIKeyVIMGRFNAPYAGCR-OBGWFSINSA-N
MW365.50 g/mol
LogP4.28
Rot. Bonds8

About (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide

(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 25111782) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
PubChem CID25111782
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
SMILESCN(C)CCCSc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-24(2)13-8-14-26-20-12-7-6-11-19(20)23-21(25)18(16-22)15-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,23,25)/b18-15+
InChIKeyVIMGRFNAPYAGCR-OBGWFSINSA-N
XLogP4.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.28
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-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrate;hydrochloride
CID 23581800
N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
CID 19227273
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-2-cyano-3-phenylprop-2-enamide
CID 9446969
N-(2-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3965385
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
2-cyano-N-(1,3-dioxoisoindol-4-yl)-3-phenylprop-2-enamide
CID 4260804
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide (CID 25111782) is (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide is CN(C)CCCSc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is VIMGRFNAPYAGCR-OBGWFSINSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-24(2)13-8-14-26-20-12-7-6-11-19(20)23-21(25)18(16-22)15-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,23,25)/b18-15+.
What are the key properties of (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 365.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 25111782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).