4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one

C14H11ClFNO2S — CID 126475145

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(F)cc2N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H11ClFNO2S/c1-8-14(18)17(7-10-3-5-13(15)20-10)11-6-9(16)2-4-12(11)19-8/h2-6,8H,7H2,1H3
InChIKeyMPXQLCLPNXTWHF-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.85
Rot. Bonds2

About 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one

4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 126475145) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
PubChem CID126475145
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(F)cc2N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H11ClFNO2S/c1-8-14(18)17(7-10-3-5-13(15)20-10)11-6-9(16)2-4-12(11)19-8/h2-6,8H,7H2,1H3
InChIKeyMPXQLCLPNXTWHF-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 126475484
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126472260
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 126473442

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one (CID 126475145) is 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(F)cc2N(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is MPXQLCLPNXTWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c1-8-14(18)17(7-10-3-5-13(15)20-10)11-6-9(16)2-4-12(11)19-8/h2-6,8H,7H2,1H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 311.77 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 126475145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).