2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite

C15H13IN4O2S — CID 167522265

IUPAC2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOCCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C15H13IN4O2S/c1-21-3-4-22-15-11(2-5-23-16)14-10(8-20-15)7-19-9-12(14)13(18)6-17/h7-9,13H,3-4,18H2,1H3
InChIKeyOUANGWFMRVFTJJ-UHFFFAOYSA-N
MW440.27 g/mol
LogP2.57
Rot. Bonds5

About 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite

2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (PubChem CID 167522265) has the molecular formula C15H13IN4O2S and a molecular weight of 440.27 g/mol. Its IUPAC name is 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
PubChem CID167522265
Molecular FormulaC15H13IN4O2S
Molecular Weight440.27 g/mol
Exact Mass439.98
IUPAC Name2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOCCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C15H13IN4O2S/c1-21-3-4-22-15-11(2-5-23-16)14-10(8-20-15)7-19-9-12(14)13(18)6-17/h7-9,13H,3-4,18H2,1H3
InChIKeyOUANGWFMRVFTJJ-UHFFFAOYSA-N
XLogP2.57
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (CID 167522265) is 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is COCCOc1ncc2cncc(C(N)C#N)c2c1C#CSI.
What is the InChIKey of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The InChIKey is OUANGWFMRVFTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4O2S/c1-21-3-4-22-15-11(2-5-23-16)14-10(8-20-15)7-19-9-12(14)13(18)6-17/h7-9,13H,3-4,18H2,1H3.
What are the key properties of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite has a molecular weight of 440.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 167522265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).