3-thiophen-2-yl-3,4-dihydroisochromen-1-one

C13H10O2S — CID 2752697

IUPAC3-thiophen-2-yl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2cccs2)Cc2ccccc21
InChIInChI=1S/C13H10O2S/c14-13-10-5-2-1-4-9(10)8-11(15-13)12-6-3-7-16-12/h1-7,11H,8H2
InChIKeyXFYAUOYQRDKBLZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.20
Rot. Bonds1

About 3-thiophen-2-yl-3,4-dihydroisochromen-1-one

3-thiophen-2-yl-3,4-dihydroisochromen-1-one (PubChem CID 2752697) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-thiophen-2-yl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-thiophen-2-yl-3,4-dihydroisochromen-1-one
PubChem CID2752697
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3-thiophen-2-yl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2cccs2)Cc2ccccc21
InChIInChI=1S/C13H10O2S/c14-13-10-5-2-1-4-9(10)8-11(15-13)12-6-3-7-16-12/h1-7,11H,8H2
InChIKeyXFYAUOYQRDKBLZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 5262609
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
2-thiophen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 3239870
1-methyl-2-thiophen-2-yl-2H-3,1-benzoxazin-4-one
CID 101409668
3-hydroperoxy-3,4-dihydroisochromen-1-one
CID 19760474
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one
CID 977701
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-thiophen-2-yl-3,4-dihydroisochromen-1-one (CID 2752697) is 3-thiophen-2-yl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-thiophen-2-yl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-thiophen-2-yl-3,4-dihydroisochromen-1-one is O=C1OC(c2cccs2)Cc2ccccc21.
What is the InChIKey of 3-thiophen-2-yl-3,4-dihydroisochromen-1-one?
The InChIKey is XFYAUOYQRDKBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-13-10-5-2-1-4-9(10)8-11(15-13)12-6-3-7-16-12/h1-7,11H,8H2.
What are the key properties of 3-thiophen-2-yl-3,4-dihydroisochromen-1-one?
3-thiophen-2-yl-3,4-dihydroisochromen-1-one has a molecular weight of 230.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 2752697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).