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

C23H26N2OS — CID 66963860

IUPAC4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine
SMILESCN1CCC(c2cc3ccccc3s2)c2ccc(N3CCOCC3)cc2C1
InChIInChI=1S/C23H26N2OS/c1-24-9-8-21(23-15-17-4-2-3-5-22(17)27-23)20-7-6-19(14-18(20)16-24)25-10-12-26-13-11-25/h2-7,14-15,21H,8-13,16H2,1H3
InChIKeyKKMRKDZVMSZZNM-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.71
Rot. Bonds2

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

4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine (PubChem CID 66963860) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine
PubChem CID66963860
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine
SMILESCN1CCC(c2cc3ccccc3s2)c2ccc(N3CCOCC3)cc2C1
InChIInChI=1S/C23H26N2OS/c1-24-9-8-21(23-15-17-4-2-3-5-22(17)27-23)20-7-6-19(14-18(20)16-24)25-10-12-26-13-11-25/h2-7,14-15,21H,8-13,16H2,1H3
InChIKeyKKMRKDZVMSZZNM-UHFFFAOYSA-N
XLogP4.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
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-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine (CID 66963860) is 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine is CN1CCC(c2cc3ccccc3s2)c2ccc(N3CCOCC3)cc2C1.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine?
The InChIKey is KKMRKDZVMSZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-24-9-8-21(23-15-17-4-2-3-5-22(17)27-23)20-7-6-19(14-18(20)16-24)25-10-12-26-13-11-25/h2-7,14-15,21H,8-13,16H2,1H3.
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine?
4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine has a molecular weight of 378.54 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]morpholine is sourced from PubChem (CID 66963860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).