(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine

C21H25NO4S — CID 6449735

IUPAC(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine
SMILESCCN(CC)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-3-18(4-2)14-15-10-8-9-13-17(15)19-16-11-6-5-7-12-16;5-3(6)1-2-4(7)8/h5-13H,3-4,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLGPNUWZMLZNMDU-WLHGVMLRSA-N
MW387.50 g/mol
LogP4.39
Rot. Bonds8

About (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine

(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine (PubChem CID 6449735) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine
PubChem CID6449735
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine
SMILESCCN(CC)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NS.C4H4O4/c1-3-18(4-2)14-15-10-8-9-13-17(15)19-16-11-6-5-7-12-16;5-3(6)1-2-4(7)8/h5-13H,3-4,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLGPNUWZMLZNMDU-WLHGVMLRSA-N
XLogP4.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pimethixene Maleate
CID 5702167
Methiothepin Maleate
CID 5358812
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
CID 45479734
(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine
CID 20841306

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine (CID 6449735) is (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine is CCN(CC)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The InChIKey is LGPNUWZMLZNMDU-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NS.C4H4O4/c1-3-18(4-2)14-15-10-8-9-13-17(15)19-16-11-6-5-7-12-16;5-3(6)1-2-4(7)8/h5-13H,3-4,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
(E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine has a molecular weight of 387.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 6449735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).