(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C31H28N2O2S — CID 18902029

IUPAC(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H28N2O2S/c1-22-16-18-28(23(2)20-22)33-31(35)30(25-12-7-4-8-13-25)36-27-15-9-14-26(21-27)32-29(34)19-17-24-10-5-3-6-11-24/h3-21,30H,1-2H3,(H,32,34)(H,33,35)/b19-17+
InChIKeyKJBKNZCXGBDLJA-HTXNQAPBSA-N
MW492.64 g/mol
LogP7.43
Rot. Bonds8

About (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18902029) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18902029
Molecular FormulaC31H28N2O2S
Molecular Weight492.64 g/mol
Exact Mass492.19
IUPAC Name(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H28N2O2S/c1-22-16-18-28(23(2)20-22)33-31(35)30(25-12-7-4-8-13-25)36-27-15-9-14-26(21-27)32-29(34)19-17-24-10-5-3-6-11-24/h3-21,30H,1-2H3,(H,32,34)(H,33,35)/b19-17+
InChIKeyKJBKNZCXGBDLJA-HTXNQAPBSA-N
XLogP7.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.43
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-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-(2,4-dimethylphenyl)-2-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712544
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
2-(4-acetamidophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 19631343
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
N-(2,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161212
methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909208

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18902029) is (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)c(C)c1.
What is the InChIKey of (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is KJBKNZCXGBDLJA-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-22-16-18-28(23(2)20-22)33-31(35)30(25-12-7-4-8-13-25)36-27-15-9-14-26(21-27)32-29(34)19-17-24-10-5-3-6-11-24/h3-21,30H,1-2H3,(H,32,34)(H,33,35)/b19-17+.
What are the key properties of (E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 492.64 g/mol, XLogP of 7.43, 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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).