diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate

C20H27NO4S — CID 88607973

IUPACdiethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C(/C(=O)OCC)N(C)C)SCc1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-6-24-19(22)17(21(4)5)12-13-18(20(23)25-7-2)26-14-16-10-8-15(3)9-11-16/h8-13H,6-7,14H2,1-5H3/b17-12-,18-13-
InChIKeyGNSUTCMSPBDHPZ-MZGHLJKDSA-N
MW377.51 g/mol
LogP3.68
Rot. Bonds9

About diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate

diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate (PubChem CID 88607973) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate
PubChem CID88607973
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namediethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C(/C(=O)OCC)N(C)C)SCc1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-6-24-19(22)17(21(4)5)12-13-18(20(23)25-7-2)26-14-16-10-8-15(3)9-11-16/h8-13H,6-7,14H2,1-5H3/b17-12-,18-13-
InChIKeyGNSUTCMSPBDHPZ-MZGHLJKDSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate
CID 54345555
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
ethyl 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
CID 161397349
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
CID 36521631
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate (CID 88607973) is diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate is CCOC(=O)/C(=C/C=C(/C(=O)OCC)N(C)C)SCc1ccc(C)cc1.
What is the InChIKey of diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate?
The InChIKey is GNSUTCMSPBDHPZ-MZGHLJKDSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-6-24-19(22)17(21(4)5)12-13-18(20(23)25-7-2)26-14-16-10-8-15(3)9-11-16/h8-13H,6-7,14H2,1-5H3/b17-12-,18-13-.
What are the key properties of diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate?
diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate has a molecular weight of 377.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate is sourced from PubChem (CID 88607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).