2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate

C21H24N4O5S — CID 69074671

IUPAC2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCN(CCO[N+](=O)[O-])CC3)s2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-28-19-5-3-16(14-20(19)29-2)17(15-22)13-18-4-6-21(31-18)24-9-7-23(8-10-24)11-12-30-25(26)27/h3-6,13-14H,7-12H2,1-2H3/b17-13+
InChIKeyYTDQOWLWXMYWKU-GHRIWEEISA-N
MW444.51 g/mol
LogP3.16
Rot. Bonds9

About 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate

2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate (PubChem CID 69074671) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
PubChem CID69074671
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCN(CCO[N+](=O)[O-])CC3)s2)cc1OC
InChIInChI=1S/C21H24N4O5S/c1-28-19-5-3-16(14-20(19)29-2)17(15-22)13-18-4-6-21(31-18)24-9-7-23(8-10-24)11-12-30-25(26)27/h3-6,13-14H,7-12H2,1-2H3/b17-13+
InChIKeyYTDQOWLWXMYWKU-GHRIWEEISA-N
XLogP3.16
TPSA101.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
CID 86634875
[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
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
[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
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
CID 6282774
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)furan-2-yl]prop-2-enenitrile
CID 11965496
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate?
The IUPAC name of 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate (CID 69074671) is 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate?
The canonical SMILES for 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate is COc1ccc(/C(C#N)=C/c2ccc(N3CCN(CCO[N+](=O)[O-])CC3)s2)cc1OC.
What is the InChIKey of 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate?
The InChIKey is YTDQOWLWXMYWKU-GHRIWEEISA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-28-19-5-3-16(14-20(19)29-2)17(15-22)13-18-4-6-21(31-18)24-9-7-23(8-10-24)11-12-30-25(26)27/h3-6,13-14H,7-12H2,1-2H3/b17-13+.
What are the key properties of 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate?
2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate has a molecular weight of 444.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperazin-1-yl]ethyl nitrate is sourced from PubChem (CID 69074671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).