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

C14H9IN4O2S — CID 167523010

IUPAC2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOc1ncc2cncc(C(C#N)NC=O)c2c1C#CSI
InChIInChI=1S/C14H9IN4O2S/c1-21-14-10(2-3-22-15)13-9(6-18-14)5-17-7-11(13)12(4-16)19-8-20/h5-8,12H,1H3,(H,19,20)
InChIKeyVDNFQQXCAQKGNX-UHFFFAOYSA-N
MW424.22 g/mol
LogP2.34
Rot. Bonds4

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

2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (PubChem CID 167523010) has the molecular formula C14H9IN4O2S and a molecular weight of 424.22 g/mol. Its IUPAC name is 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
PubChem CID167523010
Molecular FormulaC14H9IN4O2S
Molecular Weight424.22 g/mol
Exact Mass423.95
IUPAC Name2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
SMILESCOc1ncc2cncc(C(C#N)NC=O)c2c1C#CSI
InChIInChI=1S/C14H9IN4O2S/c1-21-14-10(2-3-22-15)13-9(6-18-14)5-17-7-11(13)12(4-16)19-8-20/h5-8,12H,1H3,(H,19,20)
InChIKeyVDNFQQXCAQKGNX-UHFFFAOYSA-N
XLogP2.34
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
2-[5-[Amino(cyano)methyl]-3-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite
CID 167522265
N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide
CID 167522653

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite (CID 167523010) is 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is COc1ncc2cncc(C(C#N)NC=O)c2c1C#CSI.
What is the InChIKey of 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
The InChIKey is VDNFQQXCAQKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN4O2S/c1-21-14-10(2-3-22-15)13-9(6-18-14)5-17-7-11(13)12(4-16)19-8-20/h5-8,12H,1H3,(H,19,20).
What are the key properties of 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite?
2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite has a molecular weight of 424.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyano(formamido)methyl]-3-methoxy-2,7-naphthyridin-4-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 167523010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).