(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C26H30N2O6S — CID 20840230

IUPAC(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc2c(c1)C(N1CCN(CCCO)CC1)=Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H26N2O2S.C4H4O4/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;5-3(6)1-2-4(7)8/h2-3,5-8,15-16,25H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMCIFGSXQQUUYCY-BTJKTKAUSA-N
MW498.60 g/mol
LogP3.37
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 20840230) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID20840230
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCOc1ccc2c(c1)C(N1CCN(CCCO)CC1)=Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H26N2O2S.C4H4O4/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;5-3(6)1-2-4(7)8/h2-3,5-8,15-16,25H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMCIFGSXQQUUYCY-BTJKTKAUSA-N
XLogP3.37
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 20840230) is (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is COc1ccc2c(c1)C(N1CCN(CCCO)CC1)=Cc1ccccc1S2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is MCIFGSXQQUUYCY-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H26N2O2S.C4H4O4/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;5-3(6)1-2-4(7)8/h2-3,5-8,15-16,25H,4,9-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 498.60 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 20840230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).