8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine

C24H22N2S — CID 122180290

IUPAC8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1cncc(CN2CCCc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIInChI=1S/C24H22N2S/c1-2-8-24-22(7-1)23(17-27-24)20-10-9-19-6-4-12-26(16-21(19)13-20)15-18-5-3-11-25-14-18/h1-3,5,7-11,13-14,17H,4,6,12,15-16H2
InChIKeyOUIYQRYTMPYCJH-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.91
Rot. Bonds3

About 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine

8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 122180290) has the molecular formula C24H22N2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID122180290
Molecular FormulaC24H22N2S
Molecular Weight370.52 g/mol
Exact Mass370.15
IUPAC Name8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1cncc(CN2CCCc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIInChI=1S/C24H22N2S/c1-2-8-24-22(7-1)23(17-27-24)20-10-9-19-6-4-12-26(16-21(19)13-20)15-18-5-3-11-25-14-18/h1-3,5,7-11,13-14,17H,4,6,12,15-16H2
InChIKeyOUIYQRYTMPYCJH-UHFFFAOYSA-N
XLogP5.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine (CID 122180290) is 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine is c1cncc(CN2CCCc3ccc(-c4csc5ccccc45)cc3C2)c1.
What is the InChIKey of 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is OUIYQRYTMPYCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2S/c1-2-8-24-22(7-1)23(17-27-24)20-10-9-19-6-4-12-26(16-21(19)13-20)15-18-5-3-11-25-14-18/h1-3,5,7-11,13-14,17H,4,6,12,15-16H2.
What are the key properties of 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 370.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzothiophen-3-yl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 122180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).