2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide

C17H17BrN2O3S — CID 55974456

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
SMILESCC(Cc1ccsc1)NC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O3S/c1-11(6-12-4-5-24-10-12)19-16(21)8-20-14-3-2-13(18)7-15(14)23-9-17(20)22/h2-5,7,10-11H,6,8-9H2,1H3,(H,19,21)
InChIKeyPQFRTTHQJRCAFK-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.98
Rot. Bonds5

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide (PubChem CID 55974456) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
PubChem CID55974456
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
SMILESCC(Cc1ccsc1)NC(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O3S/c1-11(6-12-4-5-24-10-12)19-16(21)8-20-14-3-2-13(18)7-15(14)23-9-17(20)22/h2-5,7,10-11H,6,8-9H2,1H3,(H,19,21)
InChIKeyPQFRTTHQJRCAFK-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55691286
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 39718624
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide (CID 55974456) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide is CC(Cc1ccsc1)NC(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide?
The InChIKey is PQFRTTHQJRCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-11(6-12-4-5-24-10-12)19-16(21)8-20-14-3-2-13(18)7-15(14)23-9-17(20)22/h2-5,7,10-11H,6,8-9H2,1H3,(H,19,21).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide has a molecular weight of 409.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide is sourced from PubChem (CID 55974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).