2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one

C16H10N2O2S — CID 69285183

IUPAC2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one
SMILESNc1c(-c2nc3ccccc3c(=O)o2)sc2ccccc12
InChIInChI=1S/C16H10N2O2S/c17-13-10-6-2-4-8-12(10)21-14(13)15-18-11-7-3-1-5-9(11)16(19)20-15/h1-8H,17H2
InChIKeyYIANXPFKERWMPR-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.65
Rot. Bonds1

About 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one

2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one (PubChem CID 69285183) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one
PubChem CID69285183
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Name2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one
SMILESNc1c(-c2nc3ccccc3c(=O)o2)sc2ccccc12
InChIInChI=1S/C16H10N2O2S/c17-13-10-6-2-4-8-12(10)21-14(13)15-18-11-7-3-1-5-9(11)16(19)20-15/h1-8H,17H2
InChIKeyYIANXPFKERWMPR-UHFFFAOYSA-N
XLogP3.65
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one (CID 69285183) is 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one is Nc1c(-c2nc3ccccc3c(=O)o2)sc2ccccc12.
What is the InChIKey of 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one?
The InChIKey is YIANXPFKERWMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c17-13-10-6-2-4-8-12(10)21-14(13)15-18-11-7-3-1-5-9(11)16(19)20-15/h1-8H,17H2.
What are the key properties of 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one?
2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one has a molecular weight of 294.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-benzothiophen-2-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 69285183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).