methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

C31H33NO3S — CID 10028914

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO3S/c1-35-30(33)20-13-23-7-6-10-28(21-23)32(31(34)27-8-4-3-5-9-27)22-24-11-14-25(15-12-24)26-16-18-29(36-2)19-17-26/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+
InChIKeyFSZOTYYSBDOMCQ-DEDYPNTBSA-N
MW499.68 g/mol
LogP7.38
Rot. Bonds8

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10028914) has the molecular formula C31H33NO3S and a molecular weight of 499.68 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10028914
Molecular FormulaC31H33NO3S
Molecular Weight499.68 g/mol
Exact Mass499.22
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO3S/c1-35-30(33)20-13-23-7-6-10-28(21-23)32(31(34)27-8-4-3-5-9-27)22-24-11-14-25(15-12-24)26-16-18-29(36-2)19-17-26/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+
InChIKeyFSZOTYYSBDOMCQ-DEDYPNTBSA-N
XLogP7.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

Fexaramine
CID 5326713
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3,4-difluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10005757
methyl (E)-3-[3-[2-methylpropanoyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10027247
(E)-3-(3-{Cyclohexanecarbonyl-[4-(5-methyl-thiophen-2-yl)-benzyl]-amino}-phenyl)-acrylic acid methyl ester
CID 10050542
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(2-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 10097386
Fexarene
CID 10206024
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-methylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10885149
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(3-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11733774
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-cyclopropylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
CID 154684173
methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10864128
(E)-3-(3-{[4-(5-Acetyl-thiophen-2-yl)-benzyl]-cyclohexanecarbonyl-amino}-phenyl)-acrylic acid methyl ester
CID 10918117
methyl (E)-3-[3-[[4-(4-tert-butylphenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 10961679

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10028914) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is FSZOTYYSBDOMCQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C31H33NO3S/c1-35-30(33)20-13-23-7-6-10-28(21-23)32(31(34)27-8-4-3-5-9-27)22-24-11-14-25(15-12-24)26-16-18-29(36-2)19-17-26/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 499.68 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10028914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).