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

C21H25NO4S — CID 15945761

IUPAC(Z)-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-BTJKTKAUSA-N
MW387.50 g/mol
LogP4.39
Rot. Bonds8

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

(Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine (PubChem CID 15945761) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine
PubChem CID15945761
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(Z)-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-BTJKTKAUSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine (CID 15945761) is (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (Z)-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 (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
The InChIKey is LGPNUWZMLZNMDU-BTJKTKAUSA-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 (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine?
(Z)-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 (Z)-but-2-enedioic acid;N-ethyl-N-[(2-phenylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 15945761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).