(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine

C27H28ClN3O2S — CID 153174325

IUPAC(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCN(Sc3cccc(Cl)c3)CC1)c1cccnc1CO2
InChIInChI=1S/C27H28ClN3O2S/c1-32-21-9-10-27-25(18-21)23(24-7-3-11-29-26(24)19-33-27)8-4-12-30-13-15-31(16-14-30)34-22-6-2-5-20(28)17-22/h2-3,5-11,17-18H,4,12-16,19H2,1H3/b23-8+
InChIKeyWEVYQOMMUPYOSM-LIMNOBDPSA-N
MW494.06 g/mol
LogP5.78
Rot. Bonds6

About (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine

(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine (PubChem CID 153174325) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
PubChem CID153174325
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCN(Sc3cccc(Cl)c3)CC1)c1cccnc1CO2
InChIInChI=1S/C27H28ClN3O2S/c1-32-21-9-10-27-25(18-21)23(24-7-3-11-29-26(24)19-33-27)8-4-12-30-13-15-31(16-14-30)34-22-6-2-5-20(28)17-22/h2-3,5-11,17-18H,4,12-16,19H2,1H3/b23-8+
InChIKeyWEVYQOMMUPYOSM-LIMNOBDPSA-N
XLogP5.78
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine (CID 153174325) is (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine is COc1ccc2c(c1)/C(=C/CCN1CCN(Sc3cccc(Cl)c3)CC1)c1cccnc1CO2.
What is the InChIKey of (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is WEVYQOMMUPYOSM-LIMNOBDPSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-32-21-9-10-27-25(18-21)23(24-7-3-11-29-26(24)19-33-27)8-4-12-30-13-15-31(16-14-30)34-22-6-2-5-20(28)17-22/h2-3,5-11,17-18H,4,12-16,19H2,1H3/b23-8+.
What are the key properties of (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine?
(11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 494.06 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[3-[4-(3-chlorophenyl)sulfanylpiperazin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 153174325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).