3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid

C14H10BrNO4S — CID 63640204

IUPAC3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C14H10BrNO4S/c15-9-1-2-11-10(5-9)16(12(17)7-20-11)6-8-3-4-21-13(8)14(18)19/h1-5H,6-7H2,(H,18,19)
InChIKeyZJNUCHKEOIVOQC-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.13
Rot. Bonds3

About 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid

3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63640204) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63640204
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C14H10BrNO4S/c15-9-1-2-11-10(5-9)16(12(17)7-20-11)6-8-3-4-21-13(8)14(18)19/h1-5H,6-7H2,(H,18,19)
InChIKeyZJNUCHKEOIVOQC-UHFFFAOYSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640203
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
CID 62269572
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
CID 62465979
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
CID 79251552
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 43153006
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid (CID 63640204) is 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZJNUCHKEOIVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-9-1-2-11-10(5-9)16(12(17)7-20-11)6-8-3-4-21-13(8)14(18)19/h1-5H,6-7H2,(H,18,19).
What are the key properties of 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 368.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).