2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide

C32H34N2O7S — CID 176680663

IUPAC2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide
SMILESCOc1ccc(/C=C2\CC(NSc3ccc(OCC(N)=O)cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C32H34N2O7S/c1-37-27-11-5-20(15-29(27)39-3)13-22-17-24(34-42-26-9-7-25(8-10-26)41-19-31(33)35)18-23(32(22)36)14-21-6-12-28(38-2)30(16-21)40-4/h5-16,24,34H,17-19H2,1-4H3,(H2,33,35)/b22-13+,23-14+
InChIKeyTZFFDRQUTFUIMB-MSKUYSOUSA-N
MW590.70 g/mol
LogP5.08
Rot. Bonds12

About 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide

2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide (PubChem CID 176680663) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide
PubChem CID176680663
Molecular FormulaC32H34N2O7S
Molecular Weight590.70 g/mol
Exact Mass590.21
IUPAC Name2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide
SMILESCOc1ccc(/C=C2\CC(NSc3ccc(OCC(N)=O)cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C32H34N2O7S/c1-37-27-11-5-20(15-29(27)39-3)13-22-17-24(34-42-26-9-7-25(8-10-26)41-19-31(33)35)18-23(32(22)36)14-21-6-12-28(38-2)30(16-21)40-4/h5-16,24,34H,17-19H2,1-4H3,(H2,33,35)/b22-13+,23-14+
InChIKeyTZFFDRQUTFUIMB-MSKUYSOUSA-N
XLogP5.08
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]-2-pyridin-1-ium-4-yloxyacetamide;2,2,2-trifluoroacetate
CID 176680649
[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
CID 176680619
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
2-[2-methoxy-5-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 2170040
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 697105
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4847960
2-[4-[(E)-ethoxyiminomethyl]-2-methoxyphenoxy]acetamide
CID 24542213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide?
The IUPAC name of 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide (CID 176680663) is 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide?
The canonical SMILES for 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide is COc1ccc(/C=C2\CC(NSc3ccc(OCC(N)=O)cc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide?
The InChIKey is TZFFDRQUTFUIMB-MSKUYSOUSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-37-27-11-5-20(15-29(27)39-3)13-22-17-24(34-42-26-9-7-25(8-10-26)41-19-31(33)35)18-23(32(22)36)14-21-6-12-28(38-2)30(16-21)40-4/h5-16,24,34H,17-19H2,1-4H3,(H2,33,35)/b22-13+,23-14+.
What are the key properties of 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide?
2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide has a molecular weight of 590.70 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]sulfanylphenoxy]acetamide is sourced from PubChem (CID 176680663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).