2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride

C20H24ClN3O2S — CID 67226787

IUPAC2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
SMILESCOc1ccc(C(C#N)=Cc2ccc(N3CCN(C)CC3)s2)cc1OC.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-22-8-10-23(11-9-22)20-7-5-17(26-20)12-16(14-21)15-4-6-18(24-2)19(13-15)25-3;/h4-7,12-13H,8-11H2,1-3H3;1H
InChIKeyIYUBADWKBMJGMP-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.00
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride

2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride (PubChem CID 67226787) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
PubChem CID67226787
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
SMILESCOc1ccc(C(C#N)=Cc2ccc(N3CCN(C)CC3)s2)cc1OC.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-22-8-10-23(11-9-22)20-7-5-17(26-20)12-16(14-21)15-4-6-18(24-2)19(13-15)25-3;/h4-7,12-13H,8-11H2,1-3H3;1H
InChIKeyIYUBADWKBMJGMP-UHFFFAOYSA-N
XLogP4.00
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
CID 69074671
2-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]-2-(dimethylamino)acetic acid;hydrochloride
CID 142784381
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
CID 67227828
4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
CID 86634875
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)furan-2-yl]prop-2-enenitrile
CID 11965496
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
CID 90759858
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid
CID 86645818
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid
CID 86645826
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid
CID 86645822
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 67226646
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride (CID 67226787) is 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride is COc1ccc(C(C#N)=Cc2ccc(N3CCN(C)CC3)s2)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride?
The InChIKey is IYUBADWKBMJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c1-22-8-10-23(11-9-22)20-7-5-17(26-20)12-16(14-21)15-4-6-18(24-2)19(13-15)25-3;/h4-7,12-13H,8-11H2,1-3H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride?
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 67226787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).