6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C14H15NO3S2 — CID 81433623

IUPAC6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc(C2CNc3cc(S(C)(=O)=O)ccc3O2)s1
InChIInChI=1S/C14H15NO3S2/c1-9-3-6-14(19-9)13-8-15-11-7-10(20(2,16)17)4-5-12(11)18-13/h3-7,13,15H,8H2,1-2H3
InChIKeyBZIQNCLGBBSZLR-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.01
Rot. Bonds2

About 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81433623) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81433623
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc(C2CNc3cc(S(C)(=O)=O)ccc3O2)s1
InChIInChI=1S/C14H15NO3S2/c1-9-3-6-14(19-9)13-8-15-11-7-10(20(2,16)17)4-5-12(11)18-13/h3-7,13,15H,8H2,1-2H3
InChIKeyBZIQNCLGBBSZLR-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81433623) is 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc(C2CNc3cc(S(C)(=O)=O)ccc3O2)s1.
What is the InChIKey of 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is BZIQNCLGBBSZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-9-3-6-14(19-9)13-8-15-11-7-10(20(2,16)17)4-5-12(11)18-13/h3-7,13,15H,8H2,1-2H3.
What are the key properties of 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 309.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81433623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).