6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C16H15NO3S — CID 65237117

IUPAC6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)sc1C
InChIInChI=1S/C16H15NO3S/c1-8-6-14(21-10(8)3)15(18)11-4-5-13-12(7-11)17-16(19)9(2)20-13/h4-7,9H,1-3H3,(H,17,19)
InChIKeyWIGZNBFLHUJIBY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.32
Rot. Bonds2

About 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 65237117) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID65237117
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)sc1C
InChIInChI=1S/C16H15NO3S/c1-8-6-14(21-10(8)3)15(18)11-4-5-13-12(7-11)17-16(19)9(2)20-13/h4-7,9H,1-3H3,(H,17,19)
InChIKeyWIGZNBFLHUJIBY-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 65237117) is 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is Cc1cc(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)sc1C.
What is the InChIKey of 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WIGZNBFLHUJIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-8-6-14(21-10(8)3)15(18)11-4-5-13-12(7-11)17-16(19)9(2)20-13/h4-7,9H,1-3H3,(H,17,19).
What are the key properties of 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 301.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 65237117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).