methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate

C14H11N3O3S — CID 66287145

IUPACmethyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Sc2nc3cc(N)ccc3o2)ccn1
InChIInChI=1S/C14H11N3O3S/c1-19-13(18)11-7-9(4-5-16-11)21-14-17-10-6-8(15)2-3-12(10)20-14/h2-7H,15H2,1H3
InChIKeyLMKYGYIWOOLZOQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.74
Rot. Bonds3

About methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate

methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate (PubChem CID 66287145) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
PubChem CID66287145
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Namemethyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Sc2nc3cc(N)ccc3o2)ccn1
InChIInChI=1S/C14H11N3O3S/c1-19-13(18)11-7-9(4-5-16-11)21-14-17-10-6-8(15)2-3-12(10)20-14/h2-7H,15H2,1H3
InChIKeyLMKYGYIWOOLZOQ-UHFFFAOYSA-N
XLogP2.74
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
CID 79881629
methyl 4-aminopyridine-2-carboxylate
CID 3759117
methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66456409
methyl 4-(5-amino-1,3-benzoxazol-2-yl)-5-methoxypyridine-2-carboxylate
CID 156640331
ethene;methyl 4-aminopyridine-2-carboxylate
CID 177218086
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 79891059
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
methyl 4-[[2-[(5-amino-2-pyridinyl)amino]-1,3-thiazol-4-yl]sulfanyl]pyridine-2-carboxylate
CID 59200371
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
methyl 4-(5-amino-2-methylphenoxy)pyridine-2-carboxylate
CID 66284886
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
CID 62929743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate (CID 66287145) is methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate is COC(=O)c1cc(Sc2nc3cc(N)ccc3o2)ccn1.
What is the InChIKey of methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate?
The InChIKey is LMKYGYIWOOLZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-19-13(18)11-7-9(4-5-16-11)21-14-17-10-6-8(15)2-3-12(10)20-14/h2-7H,15H2,1H3.
What are the key properties of methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate?
methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]pyridine-2-carboxylate is sourced from PubChem (CID 66287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).