(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

C23H24ClNO5S — CID 6448139

IUPAC(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClNOS.C4H4O4/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19;5-3(6)1-2-4(7)8/h2-7,12-13,19H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGEIOMIHCIKKBMC-WLHGVMLRSA-N
MW461.97 g/mol
LogP5.33
Rot. Bonds3

About (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (PubChem CID 6448139) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
PubChem CID6448139
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20ClNOS.C4H4O4/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19;5-3(6)1-2-4(7)8/h2-7,12-13,19H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGEIOMIHCIKKBMC-WLHGVMLRSA-N
XLogP5.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (CID 6448139) is (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is CN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The InChIKey is GEIOMIHCIKKBMC-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20ClNOS.C4H4O4/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19;5-3(6)1-2-4(7)8/h2-7,12-13,19H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine has a molecular weight of 461.97 g/mol, XLogP of 5.33, 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-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is sourced from PubChem (CID 6448139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).