(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C26H26N2O2S — CID 18901896

IUPAC(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-19(2)21-12-14-22(15-13-21)27-26(30)18-31-24-10-6-9-23(17-24)28-25(29)16-11-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3,(H,27,30)(H,28,29)/b16-11+
InChIKeyBPUALNLNWUZRLM-LFIBNONCSA-N
MW430.57 g/mol
LogP6.19
Rot. Bonds8

About (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18901896) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18901896
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-19(2)21-12-14-22(15-13-21)27-26(30)18-31-24-10-6-9-23(17-24)28-25(29)16-11-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3,(H,27,30)(H,28,29)/b16-11+
InChIKeyBPUALNLNWUZRLM-LFIBNONCSA-N
XLogP6.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
N-[3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]pentanamide
CID 6119425
2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907944
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299446
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18901896) is (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide is CC(C)c1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is BPUALNLNWUZRLM-LFIBNONCSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-19(2)21-12-14-22(15-13-21)27-26(30)18-31-24-10-6-9-23(17-24)28-25(29)16-11-20-7-4-3-5-8-20/h3-17,19H,18H2,1-2H3,(H,27,30)(H,28,29)/b16-11+.
What are the key properties of (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 430.57 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18901896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).