methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate

C13H10N4O3S — CID 66456409

IUPACmethyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C13H10N4O3S/c1-19-12(18)9-5-15-6-11(16-9)21-13-17-8-3-2-7(14)4-10(8)20-13/h2-6H,14H2,1H3
InChIKeyKBQYQECXBBLWRY-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.14
Rot. Bonds3

About methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate

methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate (PubChem CID 66456409) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
PubChem CID66456409
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Namemethyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C13H10N4O3S/c1-19-12(18)9-5-15-6-11(16-9)21-13-17-8-3-2-7(14)4-10(8)20-13/h2-6H,14H2,1H3
InChIKeyKBQYQECXBBLWRY-UHFFFAOYSA-N
XLogP2.14
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373
methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
CID 66287145
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 107875348
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine
CID 55113054
2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 61371805
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 61485475
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate (CID 66456409) is methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate is COC(=O)c1cncc(Sc2nc3ccc(N)cc3o2)n1.
What is the InChIKey of methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate?
The InChIKey is KBQYQECXBBLWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-19-12(18)9-5-15-6-11(16-9)21-13-17-8-3-2-7(14)4-10(8)20-13/h2-6H,14H2,1H3.
What are the key properties of methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate?
methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate is sourced from PubChem (CID 66456409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).