4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate

C24H25N2O6S- — CID 86634875

IUPAC4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CCC(=O)[O-])CC3)s2)cc1OC
InChIInChI=1S/C24H26N2O6S/c1-30-20-5-3-16(14-21(20)31-2)17(15-25)13-19-4-6-22(33-19)26-11-9-18(10-12-26)32-24(29)8-7-23(27)28/h3-6,13-14,18H,7-12H2,1-2H3,(H,27,28)/p-1/b17-13+
InChIKeyCZHDXFDMWHKDOO-GHRIWEEISA-M
MW469.54 g/mol
LogP2.87
Rot. Bonds9

About 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate

4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate (PubChem CID 86634875) has the molecular formula C24H25N2O6S- and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate.

Molecular Properties

Compound Name4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
PubChem CID86634875
Molecular FormulaC24H25N2O6S-
Molecular Weight469.54 g/mol
Exact Mass469.14
IUPAC Name4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CCC(=O)[O-])CC3)s2)cc1OC
InChIInChI=1S/C24H26N2O6S/c1-30-20-5-3-16(14-21(20)31-2)17(15-25)13-19-4-6-22(33-19)26-11-9-18(10-12-26)32-24(29)8-7-23(27)28/h3-6,13-14,18H,7-12H2,1-2H3,(H,27,28)/p-1/b17-13+
InChIKeyCZHDXFDMWHKDOO-GHRIWEEISA-M
XLogP2.87
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate;hydrochloride
CID 67227828
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 67226646
[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] bis(2,2,2-trichloroethyl) phosphate
CID 90759858
2-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]-2-(dimethylamino)acetic acid;hydrochloride
CID 142784381
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
CID 69074671
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate?
The IUPAC name of 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate (CID 86634875) is 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate.
What is the SMILES notation for 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate?
The canonical SMILES for 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate is COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CCC(=O)[O-])CC3)s2)cc1OC.
What is the InChIKey of 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate?
The InChIKey is CZHDXFDMWHKDOO-GHRIWEEISA-M. The full InChI is InChI=1S/C24H26N2O6S/c1-30-20-5-3-16(14-21(20)31-2)17(15-25)13-19-4-6-22(33-19)26-11-9-18(10-12-26)32-24(29)8-7-23(27)28/h3-6,13-14,18H,7-12H2,1-2H3,(H,27,28)/p-1/b17-13+.
What are the key properties of 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate?
4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate has a molecular weight of 469.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate is sourced from PubChem (CID 86634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).