methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate

C17H19NO3S — CID 102513497

IUPACmethyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C\C=C/C(=C/c1ccccc1)SC(=O)N(C)C
InChIInChI=1S/C17H19NO3S/c1-18(2)17(20)22-15(11-7-8-12-16(19)21-3)13-14-9-5-4-6-10-14/h4-13H,1-3H3/b11-7-,12-8-,15-13-
InChIKeyZUACSQPEEDILKY-DPLLJXJKSA-N
MW317.41 g/mol
LogP3.73
Rot. Bonds5

About methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate

methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate (PubChem CID 102513497) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate
PubChem CID102513497
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C\C=C/C(=C/c1ccccc1)SC(=O)N(C)C
InChIInChI=1S/C17H19NO3S/c1-18(2)17(20)22-15(11-7-8-12-16(19)21-3)13-14-9-5-4-6-10-14/h4-13H,1-3H3/b11-7-,12-8-,15-13-
InChIKeyZUACSQPEEDILKY-DPLLJXJKSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl (2E,4E,6E,8E)-9-phenyl-6-trimethylsilylnona-2,4,6,8-tetraenoate
CID 177492628
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
cyclopropane;methyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 88841794
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate (CID 102513497) is methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate is COC(=O)/C=C\C=C/C(=C/c1ccccc1)SC(=O)N(C)C.
What is the InChIKey of methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate?
The InChIKey is ZUACSQPEEDILKY-DPLLJXJKSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-18(2)17(20)22-15(11-7-8-12-16(19)21-3)13-14-9-5-4-6-10-14/h4-13H,1-3H3/b11-7-,12-8-,15-13-.
What are the key properties of methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate?
methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate has a molecular weight of 317.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z,6Z)-6-(dimethylcarbamoylsulfanyl)-7-phenylhepta-2,4,6-trienoate is sourced from PubChem (CID 102513497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).