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

C17H19IN4O2S — CID 167522264

IUPAC2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane
SMILESCC.COCCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C15H13IN4O2S.C2H6/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;1-2/h7-9,13H,3-4,18H2,1H3;1-2H3
InChIKeyZFEZBOHUAMYTNK-UHFFFAOYSA-N
MW470.34 g/mol
LogP3.60
Rot. Bonds5

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

2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane (PubChem CID 167522264) has the molecular formula C17H19IN4O2S and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane.

Molecular Properties

Compound Name2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane
PubChem CID167522264
Molecular FormulaC17H19IN4O2S
Molecular Weight470.34 g/mol
Exact Mass470.03
IUPAC Name2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane
SMILESCC.COCCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C15H13IN4O2S.C2H6/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;1-2/h7-9,13H,3-4,18H2,1H3;1-2H3
InChIKeyZFEZBOHUAMYTNK-UHFFFAOYSA-N
XLogP3.60
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 53.60
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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Related Compounds

4-Ethynyl-3-(2-methoxyethoxy)-2,7-naphthyridine
CID 167521512
2-[5-[Amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
CID 167521919
2-Amino-2-[6-(2-methoxyethoxy)-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]acetonitrile
CID 167522120
Ethane;4-ethynyl-3-(2-methoxyethoxy)-5-methyl-2,7-naphthyridine
CID 167522777
Ethane;4-ethynyl-3-(2-methoxyethoxy)-5-methyl-2,7-naphthyridine
CID 167523242
2-Amino-2-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]acetonitrile
CID 167523321
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide
CID 167521836
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide
CID 167522057
N-[cyano-[6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide
CID 167522068
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide
CID 167522176
2-[5-[Amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
CID 167522265
4-Ethynyl-3-(2-methoxyethoxy)-5-methyl-2,7-naphthyridine
CID 167522778

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane?
The IUPAC name of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane (CID 167522264) is 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane.
What is the SMILES notation for 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane?
The canonical SMILES for 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane is CC.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;ethane?
The InChIKey is ZFEZBOHUAMYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4O2S.C2H6/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;1-2/h7-9,13H,3-4,18H2,1H3;1-2H3.
What are the key properties of 2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane?
2-[5-[amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane has a molecular weight of 470.34 g/mol, XLogP of 3.60, 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;ethane is sourced from PubChem (CID 167522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).