(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine

C21H23NO4S — CID 20841296

IUPAC(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Sc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C17H19NS.C4H4O4/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQGPQPLEPQFHON-BTJKTKAUSA-N
MW385.49 g/mol
LogP4.15
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine

(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 20841296) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
PubChem CID20841296
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Sc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C17H19NS.C4H4O4/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDQGPQPLEPQFHON-BTJKTKAUSA-N
XLogP4.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.15
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;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (CID 20841296) is (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine is O=C(O)/C=C\C(=O)O.c1ccc(Sc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is DQGPQPLEPQFHON-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19NS.C4H4O4/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 385.49 g/mol, XLogP of 4.15, 6 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;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 20841296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).