bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine

C28H31ClN2O8S — CID 6447422

IUPACbis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
SMILESCN1CCN(C2CCc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23ClN2S.2C4H4O4/c1-22-10-12-23(13-11-22)18-8-6-15-4-2-3-5-19(15)24-20-9-7-16(21)14-17(18)20;2*5-3(6)1-2-4(7)8/h2-5,7,9,14,18H,6,8,10-13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVHMDAXZTUYBWGM-LVEZLNDCSA-N
MW591.08 g/mol
LogP4.15
Rot. Bonds5

About bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine

bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine (PubChem CID 6447422) has the molecular formula C28H31ClN2O8S and a molecular weight of 591.08 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
PubChem CID6447422
Molecular FormulaC28H31ClN2O8S
Molecular Weight591.08 g/mol
Exact Mass590.15
IUPAC Namebis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
SMILESCN1CCN(C2CCc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23ClN2S.2C4H4O4/c1-22-10-12-23(13-11-22)18-8-6-15-4-2-3-5-19(15)24-20-9-7-16(21)14-17(18)20;2*5-3(6)1-2-4(7)8/h2-5,7,9,14,18H,6,8,10-13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVHMDAXZTUYBWGM-LVEZLNDCSA-N
XLogP4.15
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.08
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine (CID 6447422) is bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine is CN1CCN(C2CCc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine?
The InChIKey is VHMDAXZTUYBWGM-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H23ClN2S.2C4H4O4/c1-22-10-12-23(13-11-22)18-8-6-15-4-2-3-5-19(15)24-20-9-7-16(21)14-17(18)20;2*5-3(6)1-2-4(7)8/h2-5,7,9,14,18H,6,8,10-13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine?
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine has a molecular weight of 591.08 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine is sourced from PubChem (CID 6447422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).