methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate

C12H11N3O2S — CID 62111629

IUPACmethyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Sc1ccncc1N
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)8-3-2-5-15-11(8)18-10-4-6-14-7-9(10)13/h2-7H,13H2,1H3
InChIKeyDIFMUFLNVLQDBY-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate

methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate (PubChem CID 62111629) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate
PubChem CID62111629
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Sc1ccncc1N
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)8-3-2-5-15-11(8)18-10-4-6-14-7-9(10)13/h2-7H,13H2,1H3
InChIKeyDIFMUFLNVLQDBY-UHFFFAOYSA-N
XLogP2.00
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate (CID 62111629) is methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate is COC(=O)c1cccnc1Sc1ccncc1N.
What is the InChIKey of methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is DIFMUFLNVLQDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-12(16)8-3-2-5-15-11(8)18-10-4-6-14-7-9(10)13/h2-7H,13H2,1H3.
What are the key properties of methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate?
methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 62111629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).