potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate

C13H15KN2O4S — CID 138036611

IUPACpotassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=O)NCC1CSc2ccccc2O1.[K+]
InChIInChI=1S/C13H16N2O4S.K/c1-15(7-12(16)17)13(18)14-6-9-8-20-11-5-3-2-4-10(11)19-9;/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17);/q;+1/p-1
InChIKeyUDEHTBKOLFSHSS-UHFFFAOYSA-M
MW334.44 g/mol
LogP-3.07
Rot. Bonds4

About potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate

potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate (PubChem CID 138036611) has the molecular formula C13H15KN2O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepotassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate
PubChem CID138036611
Molecular FormulaC13H15KN2O4S
Molecular Weight334.44 g/mol
Exact Mass334.04
IUPAC Namepotassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=O)NCC1CSc2ccccc2O1.[K+]
InChIInChI=1S/C13H16N2O4S.K/c1-15(7-12(16)17)13(18)14-6-9-8-20-11-5-3-2-4-10(11)19-9;/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17);/q;+1/p-1
InChIKeyUDEHTBKOLFSHSS-UHFFFAOYSA-M
XLogP-3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-ylmethylhydrazine
CID 130591216
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethyl]-3-[(3R,4S)-4-methoxyoxolan-3-yl]urea
CID 167918586
1-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-3-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]urea
CID 166243055
[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
CID 67821613
2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one
CID 138006564
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 52580861
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 53497871
(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95772100
3-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124868267
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate
CID 155949120

Frequently Asked Questions

What is the IUPAC name of potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate?
The IUPAC name of potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate (CID 138036611) is potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate.
What is the SMILES notation for potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate?
The canonical SMILES for potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate is CN(CC(=O)[O-])C(=O)NCC1CSc2ccccc2O1.[K+].
What is the InChIKey of potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate?
The InChIKey is UDEHTBKOLFSHSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O4S.K/c1-15(7-12(16)17)13(18)14-6-9-8-20-11-5-3-2-4-10(11)19-9;/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17);/q;+1/p-1.
What are the key properties of potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate?
potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate has a molecular weight of 334.44 g/mol, XLogP of -3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate is sourced from PubChem (CID 138036611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).