4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine

C22H24N2OS — CID 66964985

IUPAC4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine
SMILESc1ccc2sc(C3CCNCc4cc(N5CCOCC5)ccc43)cc2c1
InChIInChI=1S/C22H24N2OS/c1-2-4-21-16(3-1)14-22(26-21)20-7-8-23-15-17-13-18(5-6-19(17)20)24-9-11-25-12-10-24/h1-6,13-14,20,23H,7-12,15H2
InChIKeyLDHBRVHGRFTQBJ-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.36
Rot. Bonds2

About 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine

4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine (PubChem CID 66964985) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine
PubChem CID66964985
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine
SMILESc1ccc2sc(C3CCNCc4cc(N5CCOCC5)ccc43)cc2c1
InChIInChI=1S/C22H24N2OS/c1-2-4-21-16(3-1)14-22(26-21)20-7-8-23-15-17-13-18(5-6-19(17)20)24-9-11-25-12-10-24/h1-6,13-14,20,23H,7-12,15H2
InChIKeyLDHBRVHGRFTQBJ-UHFFFAOYSA-N
XLogP4.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine (CID 66964985) is 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine is c1ccc2sc(C3CCNCc4cc(N5CCOCC5)ccc43)cc2c1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine?
The InChIKey is LDHBRVHGRFTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-2-4-21-16(3-1)14-22(26-21)20-7-8-23-15-17-13-18(5-6-19(17)20)24-9-11-25-12-10-24/h1-6,13-14,20,23H,7-12,15H2.
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine?
4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine has a molecular weight of 364.51 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]morpholine is sourced from PubChem (CID 66964985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).