(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine

C22H25NO4S2 — CID 6449463

IUPAC(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine
SMILESCN1CCC(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21NS2.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/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVIYIECPSXUJFIY-WLHGVMLRSA-N
MW431.58 g/mol
LogP4.54
Rot. Bonds3

About (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine

(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine (PubChem CID 6449463) has the molecular formula C22H25NO4S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine
PubChem CID6449463
Molecular FormulaC22H25NO4S2
Molecular Weight431.58 g/mol
Exact Mass431.12
IUPAC Name(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine
SMILESCN1CCC(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21NS2.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/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVIYIECPSXUJFIY-WLHGVMLRSA-N
XLogP4.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine with MolForge

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Related Compounds

Ketotifen Fumarate
CID 5282408
Pizotifen Maleate
CID 11718531
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
Butanedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
CID 44246706
1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260205
oxalic acid;4-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)piperidine
CID 45489122
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
1-Piperidineethanol, alpha-(beta-(2-thienyl)styryl)-, maleate
CID 6438264
Piperidine, 4-(6-chlorothieno(2,3-c)(2)benzothiepin-4(9H)-ylidene)-1-methyl-, maleate (1:1)
CID 6444660
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Dithiadenoxide
CID 6444727

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine (CID 6449463) is (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine is CN1CCC(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine?
The InChIKey is VIYIECPSXUJFIY-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21NS2.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/h2-5,8,11,13,17H,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;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine has a molecular weight of 431.58 g/mol, XLogP of 4.54, 3 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;4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine is sourced from PubChem (CID 6449463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).