6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one

C15H16N2O2S — CID 82366118

IUPAC6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1sc(N)c(-c2ccc3c(c2)NC(=O)C(C)O3)c1C
InChIInChI=1S/C15H16N2O2S/c1-7-9(3)20-14(16)13(7)10-4-5-12-11(6-10)17-15(18)8(2)19-12/h4-6,8H,16H2,1-3H3,(H,17,18)
InChIKeyRZLXWAHFGUIDCN-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.33
Rot. Bonds1

About 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82366118) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82366118
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1sc(N)c(-c2ccc3c(c2)NC(=O)C(C)O3)c1C
InChIInChI=1S/C15H16N2O2S/c1-7-9(3)20-14(16)13(7)10-4-5-12-11(6-10)17-15(18)8(2)19-12/h4-6,8H,16H2,1-3H3,(H,17,18)
InChIKeyRZLXWAHFGUIDCN-UHFFFAOYSA-N
XLogP3.33
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82342189
2-methyl-6-(3-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 117001112
6-(3-amino-1-methylpyrazol-5-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82483383
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
2-methyl-6-(1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 82354896
2-methyl-6-(1,3-thiazol-2-yl)-4H-1,4-benzoxazin-3-one
CID 116868429
6-(2-bromo-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116968053
6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 65237117
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 18095960

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82366118) is 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one is Cc1sc(N)c(-c2ccc3c(c2)NC(=O)C(C)O3)c1C.
What is the InChIKey of 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RZLXWAHFGUIDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-7-9(3)20-14(16)13(7)10-4-5-12-11(6-10)17-15(18)8(2)19-12/h4-6,8H,16H2,1-3H3,(H,17,18).
What are the key properties of 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 288.37 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-4,5-dimethylthiophen-3-yl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82366118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).