1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate

C17H21NO4S — CID 88607957

IUPAC1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C(\Sc1ccccc1)C(=O)OC)N(C)C
InChIInChI=1S/C17H21NO4S/c1-5-22-16(19)14(18(2)3)11-12-15(17(20)21-4)23-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3/b14-11-,15-12-
InChIKeyFJDWWBCZDMUDNQ-GFCQZRJLSA-N
MW335.43 g/mol
LogP2.84
Rot. Bonds7

About 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate

1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate (PubChem CID 88607957) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
PubChem CID88607957
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(=C/C=C(\Sc1ccccc1)C(=O)OC)N(C)C
InChIInChI=1S/C17H21NO4S/c1-5-22-16(19)14(18(2)3)11-12-15(17(20)21-4)23-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3/b14-11-,15-12-
InChIKeyFJDWWBCZDMUDNQ-GFCQZRJLSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.84
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'}

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Related Compounds

2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 173389577
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
diethyl (2Z,4Z)-2-(dimethylamino)-5-[(4-methylphenyl)methylsulfanyl]hexa-2,4-dienedioate
CID 88607973
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
diethyl 2-(dimethylamino)-5-prop-2-enylsulfanylhexa-2,4-dienedioate
CID 54345555
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
CID 70322833

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate (CID 88607957) is 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate is CCOC(=O)/C(=C/C=C(\Sc1ccccc1)C(=O)OC)N(C)C.
What is the InChIKey of 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate?
The InChIKey is FJDWWBCZDMUDNQ-GFCQZRJLSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-22-16(19)14(18(2)3)11-12-15(17(20)21-4)23-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3/b14-11-,15-12-.
What are the key properties of 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate?
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate has a molecular weight of 335.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate is sourced from PubChem (CID 88607957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).