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

C21H23NO4S — CID 6449736

IUPAC(E)-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-WLHGVMLRSA-N
MW385.49 g/mol
LogP4.15
Rot. Bonds6

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

(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 6449736) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
PubChem CID6449736
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(E)-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-WLHGVMLRSA-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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Related Compounds

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
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463
1H-1,4-Diazepine, hexahydro-1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444467
Piperazine, 1-benzyl-4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444758
Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444762
Piperidine, 1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, maleate (1:1)
CID 6445098
Piperazine, 1-methyl-4-((2-(phenylthio)phenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6445590

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (CID 6449736) is (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for (E)-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 (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is DQGPQPLEPQFHON-WLHGVMLRSA-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 (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
(E)-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 (E)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 6449736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).