7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H18N2O2S — CID 104525766

IUPAC7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCO3)s1
InChIInChI=1S/C16H18N2O2S/c1-2-11-4-6-14(21-11)15(17)10-3-5-13-12(9-10)16(19)18-7-8-20-13/h3-6,9,15H,2,7-8,17H2,1H3,(H,18,19)
InChIKeyMTKVBXOKQCJBCT-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.48
Rot. Bonds3

About 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525766) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525766
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCO3)s1
InChIInChI=1S/C16H18N2O2S/c1-2-11-4-6-14(21-11)15(17)10-3-5-13-12(9-10)16(19)18-7-8-20-13/h3-6,9,15H,2,7-8,17H2,1H3,(H,18,19)
InChIKeyMTKVBXOKQCJBCT-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628

Frequently Asked Questions

What is the IUPAC name of 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525766) is 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCc1ccc(C(N)c2ccc3c(c2)C(=O)NCCO3)s1.
What is the InChIKey of 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is MTKVBXOKQCJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-11-4-6-14(21-11)15(17)10-3-5-13-12(9-10)16(19)18-7-8-20-13/h3-6,9,15H,2,7-8,17H2,1H3,(H,18,19).
What are the key properties of 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 302.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).