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

C21H24N2O4S2 — CID 20839882

IUPAC(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,16H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFVSFAUSEOIQWQA-BTJKTKAUSA-N
MW432.57 g/mol
LogP3.40
Rot. Bonds3

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

(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine (PubChem CID 20839882) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine
PubChem CID20839882
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,16H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFVSFAUSEOIQWQA-BTJKTKAUSA-N
XLogP3.40
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Pizotifen Maleate
CID 11718531
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731
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
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
Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444762
Piperazine, 1-methyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)-, maleate (1:2)
CID 6445100
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-methyl-, S,S-dioxide, maleate (1:1)
CID 6445149
Piperazine, 1-(2-chloro-4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6445206
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine (CID 20839882) is (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine is CN1CCN(C2c3ccccc3CSc3sccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine?
The InChIKey is FVSFAUSEOIQWQA-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)16-14-5-3-2-4-13(14)12-21-17-15(16)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,16H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine has a molecular weight of 432.57 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-4-methylpiperazine is sourced from PubChem (CID 20839882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).