3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid

C20H23NO3S — CID 67166291

IUPAC3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid
SMILESCN(C)CCC=C1c2cc(CCC(=O)O)ccc2OCc2ccsc21
InChIInChI=1S/C20H23NO3S/c1-21(2)10-3-4-16-17-12-14(6-8-19(22)23)5-7-18(17)24-13-15-9-11-25-20(15)16/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23)
InChIKeyBXLUYXIBBLWJME-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.04
Rot. Bonds6

About 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid

3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid (PubChem CID 67166291) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid
PubChem CID67166291
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid
SMILESCN(C)CCC=C1c2cc(CCC(=O)O)ccc2OCc2ccsc21
InChIInChI=1S/C20H23NO3S/c1-21(2)10-3-4-16-17-12-14(6-8-19(22)23)5-7-18(17)24-13-15-9-11-25-20(15)16/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23)
InChIKeyBXLUYXIBBLWJME-UHFFFAOYSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid?
The IUPAC name of 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid (CID 67166291) is 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid.
What is the SMILES notation for 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid?
The canonical SMILES for 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid is CN(C)CCC=C1c2cc(CCC(=O)O)ccc2OCc2ccsc21.
What is the InChIKey of 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid?
The InChIKey is BXLUYXIBBLWJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-21(2)10-3-4-16-17-12-14(6-8-19(22)23)5-7-18(17)24-13-15-9-11-25-20(15)16/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23).
What are the key properties of 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid?
3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid is sourced from PubChem (CID 67166291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).