(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

C24H27NO4S — CID 6443566

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
SMILESCC1Cc2ccccc2C(=C2CCN(C)CC2)c2ccsc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-14-13-16-5-3-4-6-17(16)19(18-9-12-22-20(14)18)15-7-10-21(2)11-8-15;5-3(6)1-2-4(7)8/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySREGNEHNZRRKOC-WLHGVMLRSA-N
MW425.55 g/mol
LogP4.65
Rot. Bonds2

About (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine

(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine (PubChem CID 6443566) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
PubChem CID6443566
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
SMILESCC1Cc2ccccc2C(=C2CCN(C)CC2)c2ccsc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23NS.C4H4O4/c1-14-13-16-5-3-4-6-17(16)19(18-9-12-22-20(14)18)15-7-10-21(2)11-8-15;5-3(6)1-2-4(7)8/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySREGNEHNZRRKOC-WLHGVMLRSA-N
XLogP4.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.65
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 (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine (CID 6443566) is (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine is CC1Cc2ccccc2C(=C2CCN(C)CC2)c2ccsc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine?
The InChIKey is SREGNEHNZRRKOC-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23NS.C4H4O4/c1-14-13-16-5-3-4-6-17(16)19(18-9-12-22-20(14)18)15-7-10-21(2)11-8-15;5-3(6)1-2-4(7)8/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine?
(E)-but-2-enedioic acid;1-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine has a molecular weight of 425.55 g/mol, XLogP of 4.65, 2 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-methyl-4-(8-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine is sourced from PubChem (CID 6443566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).