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

C22H21NO5S — CID 45489140

IUPAC(E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
InChIInChI=1S/C18H17NOS.C4H4O4/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16;5-3(6)1-2-4(7)8/h1-4,7,10,19H,5-6,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPDPPFVXCBONTQQ-WLHGVMLRSA-N
MW411.48 g/mol
LogP3.38
Rot. Bonds2

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

(E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 45489140) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID45489140
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESO=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
InChIInChI=1S/C18H17NOS.C4H4O4/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16;5-3(6)1-2-4(7)8/h1-4,7,10,19H,5-6,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPDPPFVXCBONTQQ-WLHGVMLRSA-N
XLogP3.38
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 45489140) is (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is O=C(O)/C=C/C(=O)O.O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21.
What is the InChIKey of (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is PDPPFVXCBONTQQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H17NOS.C4H4O4/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16;5-3(6)1-2-4(7)8/h1-4,7,10,19H,5-6,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
(E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 411.48 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-piperidin-4-ylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 45489140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).