(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C25H30N2O6S — CID 20840743

IUPAC(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(OC)ccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O2S.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQMGZWKKMWONPPG-BTJKTKAUSA-N
MW486.59 g/mol
LogP3.41
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 20840743) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID20840743
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCOc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(OC)ccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H26N2O2S.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQMGZWKKMWONPPG-BTJKTKAUSA-N
XLogP3.41
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 20840743) is (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is COc1ccc2c(c1)CC(N1CCN(C)CC1)c1cc(OC)ccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is QMGZWKKMWONPPG-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H26N2O2S.C4H4O4/c1-22-8-10-23(11-9-22)19-13-15-12-16(24-2)4-6-20(15)26-21-7-5-17(25-3)14-18(19)21;5-3(6)1-2-4(7)8/h4-7,12,14,19H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 486.59 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(3,8-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 20840743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).