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

C13H10ClNO2S — CID 54452184

IUPAC4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1csc(Cl)c1
InChIInChI=1S/C13H10ClNO2S/c14-12-5-9(8-18-12)6-15-10-3-1-2-4-11(10)17-7-13(15)16/h1-5,8H,6-7H2
InChIKeyWVRQDCJBQXAMFO-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.33
Rot. Bonds2

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

4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 54452184) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID54452184
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1csc(Cl)c1
InChIInChI=1S/C13H10ClNO2S/c14-12-5-9(8-18-12)6-15-10-3-1-2-4-11(10)17-7-13(15)16/h1-5,8H,6-7H2
InChIKeyWVRQDCJBQXAMFO-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one (CID 54452184) is 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1csc(Cl)c1.
What is the InChIKey of 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WVRQDCJBQXAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-12-5-9(8-18-12)6-15-10-3-1-2-4-11(10)17-7-13(15)16/h1-5,8H,6-7H2.
What are the key properties of 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one?
4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 279.75 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).