7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C13H12N2O2S — CID 82484573

IUPAC7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNc1cc(-c2ccc3c(c2)NC(=O)CCO3)cs1
InChIInChI=1S/C13H12N2O2S/c14-12-6-9(7-18-12)8-1-2-11-10(5-8)15-13(16)3-4-17-11/h1-2,5-7H,3-4,14H2,(H,15,16)
InChIKeyFPOVWYPQFCGOJF-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.72
Rot. Bonds1

About 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82484573) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82484573
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNc1cc(-c2ccc3c(c2)NC(=O)CCO3)cs1
InChIInChI=1S/C13H12N2O2S/c14-12-6-9(7-18-12)8-1-2-11-10(5-8)15-13(16)3-4-17-11/h1-2,5-7H,3-4,14H2,(H,15,16)
InChIKeyFPOVWYPQFCGOJF-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82485094
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
7-(2-amino-6-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 96667546
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 123210187
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82493989
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773
7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531

Frequently Asked Questions

What is the IUPAC name of 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82484573) is 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Nc1cc(-c2ccc3c(c2)NC(=O)CCO3)cs1.
What is the InChIKey of 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is FPOVWYPQFCGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-12-6-9(7-18-12)8-1-2-11-10(5-8)15-13(16)3-4-17-11/h1-2,5-7H,3-4,14H2,(H,15,16).
What are the key properties of 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 260.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82484573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).