[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate

C28H28N2O5S2 — CID 162463792

IUPAC[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1)c1cccs1
InChIInChI=1S/C28H28N2O5S2/c1-19(31)35-29-25(24-5-4-18-36-24)26(32)20-6-10-22(11-7-20)37-23-12-8-21(9-13-23)27(33)28(2,3)30-14-16-34-17-15-30/h4-13,18H,14-17H2,1-3H3/b29-25+
InChIKeyDGOFUMGHSIOTHP-XLVZBRSZSA-N
MW536.68 g/mol
LogP5.34
Rot. Bonds9

About [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate

[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate (PubChem CID 162463792) has the molecular formula C28H28N2O5S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
PubChem CID162463792
Molecular FormulaC28H28N2O5S2
Molecular Weight536.68 g/mol
Exact Mass536.14
IUPAC Name[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
SMILESCC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1)c1cccs1
InChIInChI=1S/C28H28N2O5S2/c1-19(31)35-29-25(24-5-4-18-36-24)26(32)20-6-10-22(11-7-20)37-23-12-8-21(9-13-23)27(33)28(2,3)30-14-16-34-17-15-30/h4-13,18H,14-17H2,1-3H3/b29-25+
InChIKeyDGOFUMGHSIOTHP-XLVZBRSZSA-N
XLogP5.34
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 162463488
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
CID 162463708
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid
CID 162463612
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 123494002
[(Z)-[1-chloro-2-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-oxoethylidene]amino] acetate
CID 162463656
[(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
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate?
The IUPAC name of [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate (CID 162463792) is [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate?
The canonical SMILES for [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate is CC(=O)O/N=C(/C(=O)c1ccc(Sc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1)c1cccs1.
What is the InChIKey of [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate?
The InChIKey is DGOFUMGHSIOTHP-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H28N2O5S2/c1-19(31)35-29-25(24-5-4-18-36-24)26(32)20-6-10-22(11-7-20)37-23-12-8-21(9-13-23)27(33)28(2,3)30-14-16-34-17-15-30/h4-13,18H,14-17H2,1-3H3/b29-25+.
What are the key properties of [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate?
[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate has a molecular weight of 536.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate is sourced from PubChem (CID 162463792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).