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

C14H10ClNO4S — CID 63640203

IUPAC3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C14H10ClNO4S/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)
InChIKeyBWLVQDUYPUMXSJ-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.03
Rot. Bonds3

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

3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63640203) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63640203
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C14H10ClNO4S/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)
InChIKeyBWLVQDUYPUMXSJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid (CID 63640203) is 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is BWLVQDUYPUMXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/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-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid?
3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 323.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).