ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate

C18H25NO2S — CID 73067185

IUPACethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=CC(C)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C18H25NO2S/c1-6-21-18(20)12-7-14(2)13-15(3)22-17-10-8-16(9-11-17)19(4)5/h7-13,15H,6H2,1-5H3
InChIKeyFPBOWXDSZYQACY-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.30
Rot. Bonds7

About ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate

ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate (PubChem CID 73067185) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
PubChem CID73067185
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Nameethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
SMILESCCOC(=O)C=CC(C)=CC(C)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C18H25NO2S/c1-6-21-18(20)12-7-14(2)13-15(3)22-17-10-8-16(9-11-17)19(4)5/h7-13,15H,6H2,1-5H3
InChIKeyFPBOWXDSZYQACY-UHFFFAOYSA-N
XLogP4.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.30
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'}

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Related Compounds

(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
CID 10402906
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CID 118703143
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11645580
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
CID 118399980
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
CID 102373019
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl (2E,4E)-7-cyclohexyl-7-methoxy-4,6-dimethylhepta-2,4-dienoate;methylidene(triphenyl)-λ5-phosphane
CID 90958073
ethyl 4-[4-(2-propan-2-yloxy-3-pyridinyl)phenyl]sulfanylpent-2-enoate
CID 154172648
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate?
The IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate (CID 73067185) is ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate is CCOC(=O)C=CC(C)=CC(C)Sc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate?
The InChIKey is FPBOWXDSZYQACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-6-21-18(20)12-7-14(2)13-15(3)22-17-10-8-16(9-11-17)19(4)5/h7-13,15H,6H2,1-5H3.
What are the key properties of ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate?
ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate has a molecular weight of 319.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 73067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).