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

C13H12BrNO3S2 — CID 81433098

IUPAC2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCS(=O)(=O)c1ccc2c(c1)NCC(c1ccc(Br)s1)O2
InChIInChI=1S/C13H12BrNO3S2/c1-20(16,17)8-2-3-10-9(6-8)15-7-11(18-10)12-4-5-13(14)19-12/h2-6,11,15H,7H2,1H3
InChIKeyLRDLWUYZLVPUTK-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.46
Rot. Bonds2

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

2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81433098) has the molecular formula C13H12BrNO3S2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81433098
Molecular FormulaC13H12BrNO3S2
Molecular Weight374.28 g/mol
Exact Mass372.94
IUPAC Name2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCS(=O)(=O)c1ccc2c(c1)NCC(c1ccc(Br)s1)O2
InChIInChI=1S/C13H12BrNO3S2/c1-20(16,17)8-2-3-10-9(6-8)15-7-11(18-10)12-4-5-13(14)19-12/h2-6,11,15H,7H2,1H3
InChIKeyLRDLWUYZLVPUTK-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfonyl-2-(5-methylthiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81433623
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 80503022
2-(2,5-dimethylfuran-3-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 81422050
2-(4-bromothiophen-2-yl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 107355156
7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
CID 114286986
(4S)-2-(5-bromothiophen-2-yl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946500
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
2-methyl-6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098781
(4R)-7-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945569
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104950840
(4R)-2-(5-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 104947998

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine (CID 81433098) is 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is CS(=O)(=O)c1ccc2c(c1)NCC(c1ccc(Br)s1)O2.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LRDLWUYZLVPUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S2/c1-20(16,17)8-2-3-10-9(6-8)15-7-11(18-10)12-4-5-13(14)19-12/h2-6,11,15H,7H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine?
2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 374.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81433098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).