2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one

C12H9NO2S — CID 3239870

IUPAC2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(c2cccs2)Oc2ccccc21
InChIInChI=1S/C12H9NO2S/c14-11-8-4-1-2-5-9(8)15-12(13-11)10-6-3-7-16-10/h1-7,12H,(H,13,14)
InChIKeyAGFNJEKZJADNQP-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.57
Rot. Bonds1

About 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one

2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 3239870) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID3239870
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
SMILESO=C1NC(c2cccs2)Oc2ccccc21
InChIInChI=1S/C12H9NO2S/c14-11-8-4-1-2-5-9(8)15-12(13-11)10-6-3-7-16-10/h1-7,12H,(H,13,14)
InChIKeyAGFNJEKZJADNQP-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
(2R)-2-(4-ethylphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 777827
2-(2,5-difluorophenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 4859193
(2R)-2-(2,5-difluorophenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2026752
(2S)-2-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1,3-benzoxazin-4-one
CID 2312685
(2R)-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2320255
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
2-thiophen-2-yl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 4319233
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
CID 13312725
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
(2S)-2-thiophen-2-yl-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 97211396

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one (CID 3239870) is 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one is O=C1NC(c2cccs2)Oc2ccccc21.
What is the InChIKey of 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is AGFNJEKZJADNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-11-8-4-1-2-5-9(8)15-12(13-11)10-6-3-7-16-10/h1-7,12H,(H,13,14).
What are the key properties of 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one?
2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 231.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 3239870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).