methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium

C13H16N3O3S+ — CID 123626074

IUPACmethoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium
SMILESCO[N+](=O)c1cnc2ccsc2c1NC1CCCOC1
InChIInChI=1S/C13H16N3O3S/c1-18-16(17)11-7-14-10-4-6-20-13(10)12(11)15-9-3-2-5-19-8-9/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15)/q+1
InChIKeyDFJRYMCOKFEEPY-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.86
Rot. Bonds4

About methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium

methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium (PubChem CID 123626074) has the molecular formula C13H16N3O3S+ and a molecular weight of 294.36 g/mol. Its IUPAC name is methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium.

Molecular Properties

Compound Namemethoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium
PubChem CID123626074
Molecular FormulaC13H16N3O3S+
Molecular Weight294.36 g/mol
Exact Mass294.09
IUPAC Namemethoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium
SMILESCO[N+](=O)c1cnc2ccsc2c1NC1CCCOC1
InChIInChI=1S/C13H16N3O3S/c1-18-16(17)11-7-14-10-4-6-20-13(10)12(11)15-9-3-2-5-19-8-9/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15)/q+1
InChIKeyDFJRYMCOKFEEPY-UHFFFAOYSA-N
XLogP2.86
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium?
The IUPAC name of methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium (CID 123626074) is methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium.
What is the SMILES notation for methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium?
The canonical SMILES for methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium is CO[N+](=O)c1cnc2ccsc2c1NC1CCCOC1.
What is the InChIKey of methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium?
The InChIKey is DFJRYMCOKFEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3O3S/c1-18-16(17)11-7-14-10-4-6-20-13(10)12(11)15-9-3-2-5-19-8-9/h4,6-7,9H,2-3,5,8H2,1H3,(H,14,15)/q+1.
What are the key properties of methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium?
methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium has a molecular weight of 294.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[7-(oxan-3-ylamino)thieno[3,2-b]pyridin-6-yl]-oxoazanium is sourced from PubChem (CID 123626074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).