2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid

C17H16N2O4S — CID 171351668

IUPAC2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ccncc1C(=O)N1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C17H16N2O4S/c1-11(17(21)22)24-15-6-7-18-10-12(15)16(20)19-8-9-23-14-5-3-2-4-13(14)19/h2-7,10-11H,8-9H2,1H3,(H,21,22)
InChIKeyPUSBSYAJLFYXKU-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.69
Rot. Bonds4

About 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid

2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 171351668) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID171351668
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(Sc1ccncc1C(=O)N1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C17H16N2O4S/c1-11(17(21)22)24-15-6-7-18-10-12(15)16(20)19-8-9-23-14-5-3-2-4-13(14)19/h2-7,10-11H,8-9H2,1H3,(H,21,22)
InChIKeyPUSBSYAJLFYXKU-UHFFFAOYSA-N
XLogP2.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 117213570
(2-chloro-5-fluoro-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 103891964
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
2,3-dihydro-1,4-benzoxazin-4-yl-(4,5-dimethylthiophen-3-yl)methanone
CID 84554311
2,3-dihydro-1,4-benzoxazin-4-yl(naphthalen-1-yl)methanone
CID 46299935
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1-phenylethyl)-1,2-oxazol-5-yl]methanone
CID 45187466
2,3-dihydro-1,4-benzoxazin-4-yl-(3-methylfuran-2-yl)methanone
CID 47182100
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
(5-amino-2,4-dimethylphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102705146
2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone
CID 42418575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 171351668) is 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(Sc1ccncc1C(=O)N1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is PUSBSYAJLFYXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11(17(21)22)24-15-6-7-18-10-12(15)16(20)19-8-9-23-14-5-3-2-4-13(14)19/h2-7,10-11H,8-9H2,1H3,(H,21,22).
What are the key properties of 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid?
2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 171351668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).