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

C20H24ClNO3S — CID 67166763

IUPAC3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride
SMILESCN(C)CC/C=C1/c2cc(CCC(=O)O)ccc2OCc2sccc21.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-21(2)10-3-4-15-16-9-11-25-19(16)13-24-18-7-5-14(12-17(15)18)6-8-20(22)23;/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23);1H/b15-4+;
InChIKeyZSSHKEJNDILYOU-HDNKIUSMSA-N
MW393.94 g/mol
LogP4.46
Rot. Bonds6

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

3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride (PubChem CID 67166763) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride
PubChem CID67166763
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride
SMILESCN(C)CC/C=C1/c2cc(CCC(=O)O)ccc2OCc2sccc21.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-21(2)10-3-4-15-16-9-11-25-19(16)13-24-18-7-5-14(12-17(15)18)6-8-20(22)23;/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23);1H/b15-4+;
InChIKeyZSSHKEJNDILYOU-HDNKIUSMSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride (CID 67166763) is 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride is CN(C)CC/C=C1/c2cc(CCC(=O)O)ccc2OCc2sccc21.Cl.
What is the InChIKey of 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride?
The InChIKey is ZSSHKEJNDILYOU-HDNKIUSMSA-N. The full InChI is InChI=1S/C20H23NO3S.ClH/c1-21(2)10-3-4-15-16-9-11-25-19(16)13-24-18-7-5-14(12-17(15)18)6-8-20(22)23;/h4-5,7,9,11-12H,3,6,8,10,13H2,1-2H3,(H,22,23);1H/b15-4+;.
What are the key properties of 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride?
3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67166763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).