4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one

C13H11NO2S — CID 54161143

IUPAC4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccsc1
InChIInChI=1S/C13H11NO2S/c15-13-8-16-12-4-2-1-3-11(12)14(13)7-10-5-6-17-9-10/h1-6,9H,7-8H2
InChIKeyOOMCSJNMTOGJBL-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.67
Rot. Bonds2

About 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one

4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 54161143) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID54161143
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccsc1
InChIInChI=1S/C13H11NO2S/c15-13-8-16-12-4-2-1-3-11(12)14(13)7-10-5-6-17-9-10/h1-6,9H,7-8H2
InChIKeyOOMCSJNMTOGJBL-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337

Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one (CID 54161143) is 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1ccsc1.
What is the InChIKey of 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is OOMCSJNMTOGJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13-8-16-12-4-2-1-3-11(12)14(13)7-10-5-6-17-9-10/h1-6,9H,7-8H2.
What are the key properties of 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one?
4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 245.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-3-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 54161143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).