[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid

C18H14N4O3S — CID 175272073

IUPAC[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid
SMILESNc1ncc(-c2cccc(CS(=O)O)c2)nc1-c1nc2ccccc2o1
InChIInChI=1S/C18H14N4O3S/c19-17-16(18-22-13-6-1-2-7-15(13)25-18)21-14(9-20-17)12-5-3-4-11(8-12)10-26(23)24/h1-9H,10H2,(H2,19,20)(H,23,24)
InChIKeyMDXHNGUTONRNIS-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.26
Rot. Bonds4

About [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid

[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid (PubChem CID 175272073) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid
PubChem CID175272073
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid
SMILESNc1ncc(-c2cccc(CS(=O)O)c2)nc1-c1nc2ccccc2o1
InChIInChI=1S/C18H14N4O3S/c19-17-16(18-22-13-6-1-2-7-15(13)25-18)21-14(9-20-17)12-5-3-4-11(8-12)10-26(23)24/h1-9H,10H2,(H2,19,20)(H,23,24)
InChIKeyMDXHNGUTONRNIS-UHFFFAOYSA-N
XLogP3.26
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzoxazol-2-yl)-5-(3-ethylsulfonylphenyl)pyrazin-2-amine
CID 67388957
3-(1,3-benzoxazol-2-yl)-5-(6-piperazin-1-yl-3-pyridinyl)pyrazin-2-amine
CID 67388608
3-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]benzamide
CID 59471656
3-(1,3-benzoxazol-2-yl)pyrazin-2-amine
CID 67388669
(3-phenylphenyl)methanesulfinic acid
CID 174376482
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
4-[5-amino-6-[5-[3-(2-hydroxyethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide;molecular hydrogen
CID 158551825
[3-[5-amino-6-(1,3-oxazol-5-yl)pyrazin-2-yl]phenyl]methanol;ethane
CID 142827331
5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
CID 174698912
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
(3-quinoxalin-2-ylphenyl)methanamine
CID 174907322

Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid (CID 175272073) is [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid is Nc1ncc(-c2cccc(CS(=O)O)c2)nc1-c1nc2ccccc2o1.
What is the InChIKey of [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid?
The InChIKey is MDXHNGUTONRNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c19-17-16(18-22-13-6-1-2-7-15(13)25-18)21-14(9-20-17)12-5-3-4-11(8-12)10-26(23)24/h1-9H,10H2,(H2,19,20)(H,23,24).
What are the key properties of [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid?
[3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid has a molecular weight of 366.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-amino-6-(1,3-benzoxazol-2-yl)pyrazin-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 175272073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).