7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one

C14H9BrClNO3S — CID 79976801

IUPAC7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)sc1Br
InChIInChI=1S/C14H9BrClNO3S/c1-6-2-11(21-14(6)15)13(19)7-3-10-9(4-8(7)16)17-12(18)5-20-10/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYRIUKVPLZGOTJS-UHFFFAOYSA-N
MW386.65 g/mol
LogP4.03
Rot. Bonds2

About 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one

7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 79976801) has the molecular formula C14H9BrClNO3S and a molecular weight of 386.65 g/mol. Its IUPAC name is 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID79976801
Molecular FormulaC14H9BrClNO3S
Molecular Weight386.65 g/mol
Exact Mass384.92
IUPAC Name7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)sc1Br
InChIInChI=1S/C14H9BrClNO3S/c1-6-2-11(21-14(6)15)13(19)7-3-10-9(4-8(7)16)17-12(18)5-20-10/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYRIUKVPLZGOTJS-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-1,3-dihydroindol-2-one
CID 79981558
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
6-chloro-5-(4,5-dibromothiophene-2-carbonyl)-1,3-dihydroindol-2-one
CID 80536252
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 63386294
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one (CID 79976801) is 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one is Cc1cc(C(=O)c2cc3c(cc2Cl)NC(=O)CO3)sc1Br.
What is the InChIKey of 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is YRIUKVPLZGOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO3S/c1-6-2-11(21-14(6)15)13(19)7-3-10-9(4-8(7)16)17-12(18)5-20-10/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one?
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 386.65 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79976801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).