6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one

C14H14N2O2S — CID 79802167

IUPAC6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cscc1C(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H14N2O2S/c1-8-6-19-7-10(8)14(15)9-2-3-12-11(4-9)16-13(17)5-18-12/h2-4,6-7,14H,5,15H2,1H3,(H,16,17)
InChIKeyVBADVVROJLTMMC-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.44
Rot. Bonds2

About 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one

6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 79802167) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID79802167
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cscc1C(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H14N2O2S/c1-8-6-19-7-10(8)14(15)9-2-3-12-11(4-9)16-13(17)5-18-12/h2-4,6-7,14H,5,15H2,1H3,(H,16,17)
InChIKeyVBADVVROJLTMMC-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342929
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 79802167) is 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one is Cc1cscc1C(N)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VBADVVROJLTMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-6-19-7-10(8)14(15)9-2-3-12-11(4-9)16-13(17)5-18-12/h2-4,6-7,14H,5,15H2,1H3,(H,16,17).
What are the key properties of 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 274.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79802167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).