4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

C16H12NOS+ — CID 22968589

IUPAC4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESc1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
InChIInChI=1S/C16H12NOS/c1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15/h1-10H,11H2/q+1
InChIKeyDBFUYKWDMFLDJT-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.72
Rot. Bonds1

About 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 22968589) has the molecular formula C16H12NOS+ and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
PubChem CID22968589
Molecular FormulaC16H12NOS+
Molecular Weight266.35 g/mol
Exact Mass266.06
IUPAC Name4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILESc1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
InChIInChI=1S/C16H12NOS/c1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15/h1-10H,11H2/q+1
InChIKeyDBFUYKWDMFLDJT-UHFFFAOYSA-N
XLogP3.72
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2-hydroxy-3-thiophen-2-ylbenzaldehyde
CID 53220277
2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
CID 142643105
2-methyl-6-thiophen-2-ylbenzoic acid
CID 53224798
CID 67822914
CID 67822914
2-methoxy-3-thiophen-2-ylbenzaldehyde
CID 172649789
1-thiophen-2-yl-3,4-dihydronaphthalene-2-carbaldehyde
CID 11172512
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
2-methyl-4-thiophen-2-yl-2,3-dihydroinden-1-one
CID 22173067
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 16577576
2-[2-[(2-thiophen-2-ylphenyl)methylsulfanylmethyl]phenyl]thiophene
CID 141437650
2-(2-methylsulfinylphenyl)thiophene
CID 174418669

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 22968589) is 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1.
What is the InChIKey of 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
The InChIKey is DBFUYKWDMFLDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NOS/c1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15/h1-10H,11H2/q+1.
What are the key properties of 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?
4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 266.35 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 22968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).