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

C20H24ClNO2S — CID 67167676

IUPAC2-[(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
SMILESCN(C)CC/C=C1\c2ccccc2CCc2sc(CC(=O)O)cc21.Cl
InChIInChI=1S/C20H23NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)9-10-19-18(17)12-15(24-19)13-20(22)23;/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23);1H/b17-8+;
InChIKeySFAHMEHSCNUSDM-XIDBHWPPSA-N
MW377.94 g/mol
LogP4.28
Rot. Bonds5

About 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

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 (PubChem CID 67167676) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67167676
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name2-[(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
SMILESCN(C)CC/C=C1\c2ccccc2CCc2sc(CC(=O)O)cc21.Cl
InChIInChI=1S/C20H23NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)9-10-19-18(17)12-15(24-19)13-20(22)23;/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23);1H/b17-8+;
InChIKeySFAHMEHSCNUSDM-XIDBHWPPSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
(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-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 68963830
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine)
CID 76965204
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC/C=C1\c2ccccc2CCc2sc(CC(=O)O)cc21.Cl.
What is the InChIKey of 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?
The InChIKey is SFAHMEHSCNUSDM-XIDBHWPPSA-N. The full InChI is InChI=1S/C20H23NO2S.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)9-10-19-18(17)12-15(24-19)13-20(22)23;/h3-4,6-8,12H,5,9-11,13H2,1-2H3,(H,22,23);1H/b17-8+;.
What are the key properties of 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?
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 has a molecular weight of 377.94 g/mol, XLogP of 4.28, 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]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67167676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).