2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid

C14H13N3O4S — CID 119230953

IUPAC2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13N3O4S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-22-11-4-2-1-3-9(11)21-10/h1-6,10H,7-8H2,(H,18,19)(H,15,16,20)
InChIKeyYAPIOKZGHXRSFP-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.46
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 119230953) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID119230953
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13N3O4S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-22-11-4-2-1-3-9(11)21-10/h1-6,10H,7-8H2,(H,18,19)(H,15,16,20)
InChIKeyYAPIOKZGHXRSFP-UHFFFAOYSA-N
XLogP1.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid (CID 119230953) is 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C2CSc3ccccc3O2)n1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is YAPIOKZGHXRSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-13(19)7-17-6-5-12(16-17)15-14(20)10-8-22-11-4-2-1-3-9(11)21-10/h1-6,10H,7-8H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 319.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).