(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C30H26N2O3S — CID 18902050

IUPAC(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H26N2O3S/c1-35-27-18-9-8-17-26(27)32-30(34)29(23-13-6-3-7-14-23)36-25-16-10-15-24(21-25)31-28(33)20-19-22-11-4-2-5-12-22/h2-21,29H,1H3,(H,31,33)(H,32,34)/b20-19+
InChIKeyIDVUGOMPYNHQNA-FMQUCBEESA-N
MW494.62 g/mol
LogP6.82
Rot. Bonds9

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

(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18902050) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18902050
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H26N2O3S/c1-35-27-18-9-8-17-26(27)32-30(34)29(23-13-6-3-7-14-23)36-25-16-10-15-24(21-25)31-28(33)20-19-22-11-4-2-5-12-22/h2-21,29H,1H3,(H,31,33)(H,32,34)/b20-19+
InChIKeyIDVUGOMPYNHQNA-FMQUCBEESA-N
XLogP6.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902029
(E)-N-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18899270
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312475
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18902050) is (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is COc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is IDVUGOMPYNHQNA-FMQUCBEESA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-35-27-18-9-8-17-26(27)32-30(34)29(23-13-6-3-7-14-23)36-25-16-10-15-24(21-25)31-28(33)20-19-22-11-4-2-5-12-22/h2-21,29H,1H3,(H,31,33)(H,32,34)/b20-19+.
What are the key properties of (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 494.62 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18902050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).