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

C13H9BrCl2N2O2S — CID 102832510

IUPAC7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3cc(Br)c(Cl)s3)c(Cl)cc2N1
InChIInChI=1S/C13H9BrCl2N2O2S/c14-7-1-6(21-13(7)16)4-17-9-3-11-10(2-8(9)15)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyPQTOYHDDGXXXAD-UHFFFAOYSA-N
MW408.10 g/mol
LogP4.76
Rot. Bonds3

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

7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 102832510) has the molecular formula C13H9BrCl2N2O2S and a molecular weight of 408.10 g/mol. Its IUPAC name is 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID102832510
Molecular FormulaC13H9BrCl2N2O2S
Molecular Weight408.10 g/mol
Exact Mass405.89
IUPAC Name7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3cc(Br)c(Cl)s3)c(Cl)cc2N1
InChIInChI=1S/C13H9BrCl2N2O2S/c14-7-1-6(21-13(7)16)4-17-9-3-11-10(2-8(9)15)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyPQTOYHDDGXXXAD-UHFFFAOYSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.10
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
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 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one (CID 102832510) is 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3cc(Br)c(Cl)s3)c(Cl)cc2N1.
What is the InChIKey of 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is PQTOYHDDGXXXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2S/c14-7-1-6(21-13(7)16)4-17-9-3-11-10(2-8(9)15)18-12(19)5-20-11/h1-3,17H,4-5H2,(H,18,19).
What are the key properties of 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 408.10 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 102832510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).