1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone

C30H26N2O3S2 — CID 45202094

IUPAC1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1
InChIInChI=1S/C30H26N2O3S2/c33-29(18-24-7-5-15-36-24)32-12-14-35-30-22(19-32)16-21(26-20-37-28-9-2-1-8-25(26)28)17-27(30)34-13-10-23-6-3-4-11-31-23/h1-9,11,15-17,20H,10,12-14,18-19H2
InChIKeyOBIZLZAINNQOKJ-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.61
Rot. Bonds7

About 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone

1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone (PubChem CID 45202094) has the molecular formula C30H26N2O3S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone
PubChem CID45202094
Molecular FormulaC30H26N2O3S2
Molecular Weight526.68 g/mol
Exact Mass526.14
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1
InChIInChI=1S/C30H26N2O3S2/c33-29(18-24-7-5-15-36-24)32-12-14-35-30-22(19-32)16-21(26-20-37-28-9-2-1-8-25(26)28)17-27(30)34-13-10-23-6-3-4-11-31-23/h1-9,11,15-17,20H,10,12-14,18-19H2
InChIKeyOBIZLZAINNQOKJ-UHFFFAOYSA-N
XLogP6.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone (CID 45202094) is 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is OBIZLZAINNQOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S2/c33-29(18-24-7-5-15-36-24)32-12-14-35-30-22(19-32)16-21(26-20-37-28-9-2-1-8-25(26)28)17-27(30)34-13-10-23-6-3-4-11-31-23/h1-9,11,15-17,20H,10,12-14,18-19H2.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone?
1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 526.68 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-benzothiophen-3-yl)-9-(2-pyridin-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 45202094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).