6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one

C13H9Br2ClN2O2S — CID 102832512

IUPAC6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3cc(Br)c(Br)s3)c(Cl)cc2N1
InChIInChI=1S/C13H9Br2ClN2O2S/c14-7-1-6(21-13(7)15)4-17-9-3-11-10(2-8(9)16)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyUVTWSFHGNVOOOE-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.87
Rot. Bonds3

About 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 102832512) has the molecular formula C13H9Br2ClN2O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID102832512
Molecular FormulaC13H9Br2ClN2O2S
Molecular Weight452.56 g/mol
Exact Mass449.84
IUPAC Name6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3cc(Br)c(Br)s3)c(Cl)cc2N1
InChIInChI=1S/C13H9Br2ClN2O2S/c14-7-1-6(21-13(7)15)4-17-9-3-11-10(2-8(9)16)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyUVTWSFHGNVOOOE-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 102832512) is 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3cc(Br)c(Br)s3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UVTWSFHGNVOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O2S/c14-7-1-6(21-13(7)15)4-17-9-3-11-10(2-8(9)16)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19).
What are the key properties of 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 452.56 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 102832512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).