(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

C22H23NO4S2 — CID 6444669

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESCN1CCC(=C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19NS2.C4H4O4/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHNHKLAXMHKXXNL-WLHGVMLRSA-N
MW429.56 g/mol
LogP4.59
Rot. Bonds2

About (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine

(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (PubChem CID 6444669) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
PubChem CID6444669
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
SMILESCN1CCC(=C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19NS2.C4H4O4/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHNHKLAXMHKXXNL-WLHGVMLRSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}, {'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-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine (CID 6444669) is (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is CN1CCC(=C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
The InChIKey is HNHKLAXMHKXXNL-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H19NS2.C4H4O4/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;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-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine?
(E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine has a molecular weight of 429.56 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine is sourced from PubChem (CID 6444669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).