(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

C21H24ClNO2S — CID 67167923

IUPAC(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
SMILESCN(C)CC/C=C1/c2ccccc2CCc2cc(/C=C/C(=O)O)sc21.Cl
InChIInChI=1S/C21H23NO2S.ClH/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-14-17(25-21(16)19)11-12-20(23)24;/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3,(H,23,24);1H/b12-11+,19-8-;
InChIKeyBULICBZEYKIGRK-KZZQLJMJSA-N
MW389.95 g/mol
LogP4.75
Rot. Bonds5

About (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

(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 (PubChem CID 67167923) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67167923
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name(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
SMILESCN(C)CC/C=C1/c2ccccc2CCc2cc(/C=C/C(=O)O)sc21.Cl
InChIInChI=1S/C21H23NO2S.ClH/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-14-17(25-21(16)19)11-12-20(23)24;/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3,(H,23,24);1H/b12-11+,19-8-;
InChIKeyBULICBZEYKIGRK-KZZQLJMJSA-N
XLogP4.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CC/C=C1/c2ccccc2CCc2cc(/C=C/C(=O)O)sc21.Cl.
What is the InChIKey of (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?
The InChIKey is BULICBZEYKIGRK-KZZQLJMJSA-N. The full InChI is InChI=1S/C21H23NO2S.ClH/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-14-17(25-21(16)19)11-12-20(23)24;/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3,(H,23,24);1H/b12-11+,19-8-;.
What are the key properties of (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?
(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 has a molecular weight of 389.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67167923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).