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

C13H9IN4OS — CID 167521919

IUPAC2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C13H9IN4OS/c1-19-13-9(2-3-20-14)12-8(6-18-13)5-17-7-10(12)11(16)4-15/h5-7,11H,16H2,1H3
InChIKeyQTERMWTYJKJYSF-UHFFFAOYSA-N
MW396.21 g/mol
LogP2.55
Rot. Bonds2

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

2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (PubChem CID 167521919) has the molecular formula C13H9IN4OS and a molecular weight of 396.21 g/mol. Its IUPAC name is 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
PubChem CID167521919
Molecular FormulaC13H9IN4OS
Molecular Weight396.21 g/mol
Exact Mass395.95
IUPAC Name2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOc1ncc2cncc(C(N)C#N)c2c1C#CSI
InChIInChI=1S/C13H9IN4OS/c1-19-13-9(2-3-20-14)12-8(6-18-13)5-17-7-10(12)11(16)4-15/h5-7,11H,16H2,1H3
InChIKeyQTERMWTYJKJYSF-UHFFFAOYSA-N
XLogP2.55
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-3-methoxy-2,7-naphthyridine
CID 167521241
Ethane;4-ethynyl-3-methoxy-5-methyl-2,7-naphthyridine
CID 167521508
2-Amino-2-[6-(2-methoxyethoxy)-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]acetonitrile
CID 167522120
2-[5-[Amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite;ethane
CID 167522264
2-Amino-2-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]acetonitrile
CID 167523321
3-Methoxy-2,7-naphthyridine-4-carbonitrile
CID 84718895
(3-Methoxy-2,7-naphthyridin-4-yl)methanamine
CID 84719266
4-Ethynyl-3-methoxy-5-methyl-2,7-naphthyridine
CID 167521509
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (CID 167521919) is 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is COc1ncc2cncc(C(N)C#N)c2c1C#CSI.
What is the InChIKey of 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The InChIKey is QTERMWTYJKJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4OS/c1-19-13-9(2-3-20-14)12-8(6-18-13)5-17-7-10(12)11(16)4-15/h5-7,11H,16H2,1H3.
What are the key properties of 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite has a molecular weight of 396.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino(cyano)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 167521919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).