2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid

C13H15NO4S — CID 113427839

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H15NO4S/c15-12(8-19-9-13(16)17)14-6-3-7-18-11-5-2-1-4-10(11)14/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyFGPLKPWQRXYOOF-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.62
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427839) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID113427839
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H15NO4S/c15-12(8-19-9-13(16)17)14-6-3-7-18-11-5-2-1-4-10(11)14/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyFGPLKPWQRXYOOF-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715
(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
CID 107828798
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-2-ylethanone
CID 43062773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid (CID 113427839) is 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCOc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is FGPLKPWQRXYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12(8-19-9-13(16)17)14-6-3-7-18-11-5-2-1-4-10(11)14/h1-2,4-5H,3,6-9H2,(H,16,17).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 281.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).