2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid

C20H23NO2S — CID 67166209

IUPAC2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid
SMILESCN(C)CC/C=C1\c2ccccc2CCc2cc(CC(=O)O)sc21
InChIInChI=1S/C20H23NO2S/c1-21(2)11-5-8-18-17-7-4-3-6-14(17)9-10-15-12-16(13-19(22)23)24-20(15)18/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23)/b18-8+
InChIKeyQCTZBVFTXDOSKI-QGMBQPNBSA-N
MW341.48 g/mol
LogP3.86
Rot. Bonds5

About 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid

2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid (PubChem CID 67166209) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid
PubChem CID67166209
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid
SMILESCN(C)CC/C=C1\c2ccccc2CCc2cc(CC(=O)O)sc21
InChIInChI=1S/C20H23NO2S/c1-21(2)11-5-8-18-17-7-4-3-6-14(17)9-10-15-12-16(13-19(22)23)24-20(15)18/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23)/b18-8+
InChIKeyQCTZBVFTXDOSKI-QGMBQPNBSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid (CID 67166209) is 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid is CN(C)CC/C=C1\c2ccccc2CCc2cc(CC(=O)O)sc21.
What is the InChIKey of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid?
The InChIKey is QCTZBVFTXDOSKI-QGMBQPNBSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-21(2)11-5-8-18-17-7-4-3-6-14(17)9-10-15-12-16(13-19(22)23)24-20(15)18/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23)/b18-8+.
What are the key properties of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid?
2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid has a molecular weight of 341.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]acetic acid is sourced from PubChem (CID 67166209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).