[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

C35H34N2O5S — CID 172983106

IUPAC[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)C1=C(C)C=CCC1C
InChIInChI=1S/C35H34N2O5S/c1-23-5-4-6-24(2)32(23)33(36-42-25(3)38)35(40)28-11-17-31(18-12-28)43-30-15-9-27(10-16-30)34(39)26-7-13-29(14-8-26)37-19-21-41-22-20-37/h4-5,7-18,24H,6,19-22H2,1-3H3/b36-33+
InChIKeyJHZYFBFWRNBZIF-PKUSAGTQSA-N
MW594.73 g/mol
LogP6.92
Rot. Bonds9

About [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate

[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 172983106) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
PubChem CID172983106
Molecular FormulaC35H34N2O5S
Molecular Weight594.73 g/mol
Exact Mass594.22
IUPAC Name[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)C1=C(C)C=CCC1C
InChIInChI=1S/C35H34N2O5S/c1-23-5-4-6-24(2)32(23)33(36-42-25(3)38)35(40)28-11-17-31(18-12-28)43-30-15-9-27(10-16-30)34(39)26-7-13-29(14-8-26)37-19-21-41-22-20-37/h4-5,7-18,24H,6,19-22H2,1-3H3/b36-33+
InChIKeyJHZYFBFWRNBZIF-PKUSAGTQSA-N
XLogP6.92
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 172983106) is [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)C1=C(C)C=CCC1C.
What is the InChIKey of [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The InChIKey is JHZYFBFWRNBZIF-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H34N2O5S/c1-23-5-4-6-24(2)32(23)33(36-42-25(3)38)35(40)28-11-17-31(18-12-28)43-30-15-9-27(10-16-30)34(39)26-7-13-29(14-8-26)37-19-21-41-22-20-37/h4-5,7-18,24H,6,19-22H2,1-3H3/b36-33+.
What are the key properties of [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
[(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 594.73 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 172983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).