(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one

C24H28N2O2S — CID 171529118

IUPAC(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one
SMILESCOCC(C)(C)/S(N)=C/CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C24H28N2O2S/c1-24(2,18-28-3)29(25)16-8-13-23(27)26-17-21-11-5-4-9-19(21)14-15-20-10-6-7-12-22(20)26/h4-7,9-12,16H,8,13,17-18,25H2,1-3H3
InChIKeyWAWOUOXYIVTWPT-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.08
Rot. Bonds6

About (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one

(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one (PubChem CID 171529118) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one.

Molecular Properties

Compound Name(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one
PubChem CID171529118
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one
SMILESCOCC(C)(C)/S(N)=C/CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C24H28N2O2S/c1-24(2,18-28-3)29(25)16-8-13-23(27)26-17-21-11-5-4-9-19(21)14-15-20-10-6-7-12-22(20)26/h4-7,9-12,16H,8,13,17-18,25H2,1-3H3
InChIKeyWAWOUOXYIVTWPT-UHFFFAOYSA-N
XLogP4.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide;molecular hydrogen
CID 176713227
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
CID 170100901
[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
CID 154933986
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione
CID 161424521
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
N-[3-(3-amino-3-methoxybutoxy)-3-methylbutyl]-6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanamide
CID 129014081
4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid
CID 167530650
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
CID 159766969

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one?
The IUPAC name of (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one (CID 171529118) is (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one.
What is the SMILES notation for (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one?
The canonical SMILES for (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one is COCC(C)(C)/S(N)=C/CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one?
The InChIKey is WAWOUOXYIVTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-24(2,18-28-3)29(25)16-8-13-23(27)26-17-21-11-5-4-9-19(21)14-15-20-10-6-7-12-22(20)26/h4-7,9-12,16H,8,13,17-18,25H2,1-3H3.
What are the key properties of (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one?
(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one has a molecular weight of 408.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one is sourced from PubChem (CID 171529118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).