(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide

C24H20N2OS — CID 126244131

IUPAC(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1ccccc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2OS/c1-18(19-10-4-2-5-11-19)26-24(27)21(17-25)16-20-12-8-9-15-23(20)28-22-13-6-3-7-14-22/h2-16,18H,1H3,(H,26,27)/b21-16+/t18-/m1/s1
InChIKeyYCVOEXHCDJDHDN-WKSXIXGESA-N
MW384.50 g/mol
LogP5.62
Rot. Bonds6

About (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide

(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 126244131) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID126244131
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1ccccc1Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2OS/c1-18(19-10-4-2-5-11-19)26-24(27)21(17-25)16-20-12-8-9-15-23(20)28-22-13-6-3-7-14-22/h2-16,18H,1H3,(H,26,27)/b21-16+/t18-/m1/s1
InChIKeyYCVOEXHCDJDHDN-WKSXIXGESA-N
XLogP5.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126235078
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-2-cyano-N-[(1R)-1-phenylethyl]-3-thiophen-3-ylprop-2-enamide
CID 94841504
(Z)-2-cyano-3-(5-methylthiophen-2-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384793

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide (CID 126244131) is (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C/c1ccccc1Sc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is YCVOEXHCDJDHDN-WKSXIXGESA-N. The full InChI is InChI=1S/C24H20N2OS/c1-18(19-10-4-2-5-11-19)26-24(27)21(17-25)16-20-12-8-9-15-23(20)28-22-13-6-3-7-14-22/h2-16,18H,1H3,(H,26,27)/b21-16+/t18-/m1/s1.
What are the key properties of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide?
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 126244131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).