7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one

C14H14N2O2S — CID 63773986

IUPAC7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OCC(=O)N2CCc1cccs1
InChIInChI=1S/C14H14N2O2S/c15-10-3-4-12-13(8-10)18-9-14(17)16(12)6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9,15H2
InChIKeyVGQCDCPOSVGCGV-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.30
Rot. Bonds3

About 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one

7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 63773986) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
PubChem CID63773986
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OCC(=O)N2CCc1cccs1
InChIInChI=1S/C14H14N2O2S/c15-10-3-4-12-13(8-10)18-9-14(17)16(12)6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9,15H2
InChIKeyVGQCDCPOSVGCGV-UHFFFAOYSA-N
XLogP2.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one (CID 63773986) is 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)OCC(=O)N2CCc1cccs1.
What is the InChIKey of 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is VGQCDCPOSVGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-10-3-4-12-13(8-10)18-9-14(17)16(12)6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9,15H2.
What are the key properties of 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one?
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 274.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 63773986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).