ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

C22H22F3NO4S — CID 76602873

IUPACethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2NC1=S
InChIInChI=1S/C22H22F3NO4S/c1-4-29-19(27)11-18-21(31)26-16-9-8-13(22(23,24)25)10-15(16)20(30-18)14-6-5-7-17(28-3)12(14)2/h5-10,18,20H,4,11H2,1-3H3,(H,26,31)
InChIKeyNURMBYIXBSOSPG-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.20
Rot. Bonds5

About ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (PubChem CID 76602873) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
PubChem CID76602873
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Nameethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2NC1=S
InChIInChI=1S/C22H22F3NO4S/c1-4-29-19(27)11-18-21(31)26-16-9-8-13(22(23,24)25)10-15(16)20(30-18)14-6-5-7-17(28-3)12(14)2/h5-10,18,20H,4,11H2,1-3H3,(H,26,31)
InChIKeyNURMBYIXBSOSPG-UHFFFAOYSA-N
XLogP5.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717
ethyl 2-[(4S,6R)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 159391015
ethyl 2-[(4S,6R)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 161305503
2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921316
ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68916836
ethyl 2-[(3S,5S)-7-chloro-2-oxo-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68917316
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate
CID 68922638
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
ethyl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68922467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate (CID 76602873) is ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)CC1OC(c2cccc(OC)c2C)c2cc(C(F)(F)F)ccc2NC1=S.
What is the InChIKey of ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is NURMBYIXBSOSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-4-29-19(27)11-18-21(31)26-16-9-8-13(22(23,24)25)10-15(16)20(30-18)14-6-5-7-17(28-3)12(14)2/h5-10,18,20H,4,11H2,1-3H3,(H,26,31).
What are the key properties of ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 453.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 76602873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).