6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one

C13H12N2O2S — CID 43479495

IUPAC6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1cccs1)C(=O)CO2
InChIInChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15(13(16)8-17-12)7-10-2-1-5-18-10/h1-6H,7-8,14H2
InChIKeyHKZMEDOJYOGCGE-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.26
Rot. Bonds2

About 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one

6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 43479495) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID43479495
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1cccs1)C(=O)CO2
InChIInChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15(13(16)8-17-12)7-10-2-1-5-18-10/h1-6H,7-8,14H2
InChIKeyHKZMEDOJYOGCGE-UHFFFAOYSA-N
XLogP2.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
7-amino-4-(2-thiophen-2-ylethyl)-1,4-benzoxazin-3-one
CID 63773986
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one (CID 43479495) is 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(Cc1cccs1)C(=O)CO2.
What is the InChIKey of 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is HKZMEDOJYOGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-3-4-12-11(6-9)15(13(16)8-17-12)7-10-2-1-5-18-10/h1-6H,7-8,14H2.
What are the key properties of 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one?
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 260.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).