6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one

C15H15BrN2O2S — CID 43781541

IUPAC6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NC(C)c3sccc3Br)cc2NC1=O
InChIInChI=1S/C15H15BrN2O2S/c1-8(14-11(16)5-6-21-14)17-10-3-4-13-12(7-10)18-15(19)9(2)20-13/h3-9,17H,1-2H3,(H,18,19)
InChIKeyWWHJIZKMEYZQDO-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.40
Rot. Bonds3

About 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one

6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43781541) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43781541
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NC(C)c3sccc3Br)cc2NC1=O
InChIInChI=1S/C15H15BrN2O2S/c1-8(14-11(16)5-6-21-14)17-10-3-4-13-12(7-10)18-15(19)9(2)20-13/h3-9,17H,1-2H3,(H,18,19)
InChIKeyWWHJIZKMEYZQDO-UHFFFAOYSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 43781541) is 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NC(C)c3sccc3Br)cc2NC1=O.
What is the InChIKey of 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WWHJIZKMEYZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-8(14-11(16)5-6-21-14)17-10-3-4-13-12(7-10)18-15(19)9(2)20-13/h3-9,17H,1-2H3,(H,18,19).
What are the key properties of 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 367.27 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-bromothiophen-2-yl)ethylamino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).