2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid

C20H23NO2S — CID 67166617

IUPAC2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid
SMILESCN(C)CC/C=C1\c2cc(CC(=O)O)ccc2CCc2ccsc21
InChIInChI=1S/C20H23NO2S/c1-21(2)10-3-4-17-18-12-14(13-19(22)23)5-6-15(18)7-8-16-9-11-24-20(16)17/h4-6,9,11-12H,3,7-8,10,13H2,1-2H3,(H,22,23)/b17-4+
InChIKeyXLTUJCLFBFAFED-HAVNEIBRSA-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(10),3(7),5,11,13-pentaen-13-yl]acetic acid

2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid (PubChem CID 67166617) 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(10),3(7),5,11,13-pentaen-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid
PubChem CID67166617
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(10),3(7),5,11,13-pentaen-13-yl]acetic acid
SMILESCN(C)CC/C=C1\c2cc(CC(=O)O)ccc2CCc2ccsc21
InChIInChI=1S/C20H23NO2S/c1-21(2)10-3-4-17-18-12-14(13-19(22)23)5-6-15(18)7-8-16-9-11-24-20(16)17/h4-6,9,11-12H,3,7-8,10,13H2,1-2H3,(H,22,23)/b17-4+
InChIKeyXLTUJCLFBFAFED-HAVNEIBRSA-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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Related Compounds

3-[10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]propanoic acid
CID 67166291
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
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
2-[(10E)-10-[3-(propan-2-ylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
CID 67167623
2-[(2E)-2-[3-(dimethylamino)propylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetic acid;hydrochloride
CID 67167676
2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid
CID 67168265
3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[2,3-c][1]benzoxepin-8-yl]propanoic acid;hydrochloride
CID 67166763
(E)-3-[(2Z)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-5-yl]prop-2-enoic acid;hydrochloride
CID 67167923
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
ethyl (E)-3-[(10Z)-10-[3-(dimethylamino)propylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]prop-2-enoate
CID 67168573
phenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
CID 89190387

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid (CID 67166617) is 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid is CN(C)CC/C=C1\c2cc(CC(=O)O)ccc2CCc2ccsc21.
What is the InChIKey of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid?
The InChIKey is XLTUJCLFBFAFED-HAVNEIBRSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-21(2)10-3-4-17-18-12-14(13-19(22)23)5-6-15(18)7-8-16-9-11-24-20(16)17/h4-6,9,11-12H,3,7-8,10,13H2,1-2H3,(H,22,23)/b17-4+.
What are the key properties of 2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]acetic acid?
2-[(2E)-2-[3-(dimethylamino)propylidene]-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-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(10),3(7),5,11,13-pentaen-13-yl]acetic acid is sourced from PubChem (CID 67166617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).