5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

C21H19NO2S — CID 11256584

IUPAC5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCc1cccc(-c2ccc3c(c2)C(C)(c2cccs2)OCC(=O)N3)c1
InChIInChI=1S/C21H19NO2S/c1-14-5-3-6-15(11-14)16-8-9-18-17(12-16)21(2,19-7-4-10-25-19)24-13-20(23)22-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyAYCBHEOCOUDZNR-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.96
Rot. Bonds2

About 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 11256584) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID11256584
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCc1cccc(-c2ccc3c(c2)C(C)(c2cccs2)OCC(=O)N3)c1
InChIInChI=1S/C21H19NO2S/c1-14-5-3-6-15(11-14)16-8-9-18-17(12-16)21(2,19-7-4-10-25-19)24-13-20(23)22-18/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyAYCBHEOCOUDZNR-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11303189
9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11157395
3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
CID 11393508
5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
CID 11439344
2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389
tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
6-methyl-6-(3-methylphenyl)morpholin-3-one
CID 117159206
(5S)-5-amino-8-(3-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57067545
6-(furan-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168528419
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249
ethane;2-(3-methylphenyl)thiophene
CID 143181554

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 11256584) is 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is Cc1cccc(-c2ccc3c(c2)C(C)(c2cccs2)OCC(=O)N3)c1.
What is the InChIKey of 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is AYCBHEOCOUDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-14-5-3-6-15(11-14)16-8-9-18-17(12-16)21(2,19-7-4-10-25-19)24-13-20(23)22-18/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 349.46 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 11256584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).