(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone

C15H15NO2S — CID 110872018

IUPAC(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
SMILESCC1c2ccccc2OCCN1C(=O)c1cccs1
InChIInChI=1S/C15H15NO2S/c1-11-12-5-2-3-6-13(12)18-9-8-16(11)15(17)14-7-4-10-19-14/h2-7,10-11H,8-9H2,1H3
InChIKeyIVPXVQRBKPAGHD-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.34
Rot. Bonds1

About (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone

(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone (PubChem CID 110872018) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
PubChem CID110872018
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
SMILESCC1c2ccccc2OCCN1C(=O)c1cccs1
InChIInChI=1S/C15H15NO2S/c1-11-12-5-2-3-6-13(12)18-9-8-16(11)15(17)14-7-4-10-19-14/h2-7,10-11H,8-9H2,1H3
InChIKeyIVPXVQRBKPAGHD-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6929698
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 154743980
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
(3S)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 25283897
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 136554164
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226
(3R)-1-(2-fluorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292395
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone (CID 110872018) is (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone is CC1c2ccccc2OCCN1C(=O)c1cccs1.
What is the InChIKey of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone?
The InChIKey is IVPXVQRBKPAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-12-5-2-3-6-13(12)18-9-8-16(11)15(17)14-7-4-10-19-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone?
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone has a molecular weight of 273.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 110872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).