1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone

C24H25N3O2S2 — CID 118755356

IUPAC1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1
InChIInChI=1S/C24H25N3O2S2/c28-24(17-31-23-3-1-2-8-25-23)27-10-11-29-21-5-4-18(13-20(21)16-27)14-26-9-6-22-19(15-26)7-12-30-22/h1-5,7-8,12-13H,6,9-11,14-17H2
InChIKeyYPNKTKYCOZXWRW-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.21
Rot. Bonds5

About 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone

1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 118755356) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID118755356
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1
InChIInChI=1S/C24H25N3O2S2/c28-24(17-31-23-3-1-2-8-25-23)27-10-11-29-21-5-4-18(13-20(21)16-27)14-26-9-6-22-19(15-26)7-12-30-22/h1-5,7-8,12-13H,6,9-11,14-17H2
InChIKeyYPNKTKYCOZXWRW-UHFFFAOYSA-N
XLogP4.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone with MolForge

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Related Compounds

[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42483168
6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 118757629
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 91924339
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839
2-(2,6-difluorophenyl)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 118755354
(3-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
CID 126466677
5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride
CID 3041286
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
CID 91924341
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130

Frequently Asked Questions

What is the IUPAC name of 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone (CID 118755356) is 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1.
What is the InChIKey of 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is YPNKTKYCOZXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c28-24(17-31-23-3-1-2-8-25-23)27-10-11-29-21-5-4-18(13-20(21)16-27)14-26-9-6-22-19(15-26)7-12-30-22/h1-5,7-8,12-13H,6,9-11,14-17H2.
What are the key properties of 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone?
1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 451.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 118755356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).