2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile

C21H21N3O4S — CID 9022745

IUPAC2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCC#N
InChIInChI=1S/C21H21N3O4S/c1-27-18-15-16(4-6-17(18)28-13-8-22)5-7-20(25)23-9-11-24(12-10-23)21(26)19-3-2-14-29-19/h2-7,14-15H,9-13H2,1H3/b7-5+
InChIKeyGMYIDIZEZMXLOZ-FNORWQNLSA-N
MW411.48 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile (PubChem CID 9022745) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
PubChem CID9022745
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCC#N
InChIInChI=1S/C21H21N3O4S/c1-27-18-15-16(4-6-17(18)28-13-8-22)5-7-20(25)23-9-11-24(12-10-23)21(26)19-3-2-14-29-19/h2-7,14-15H,9-13H2,1H3/b7-5+
InChIKeyGMYIDIZEZMXLOZ-FNORWQNLSA-N
XLogP2.66
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile (CID 9022745) is 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is GMYIDIZEZMXLOZ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-27-18-15-16(4-6-17(18)28-13-8-22)5-7-20(25)23-9-11-24(12-10-23)21(26)19-3-2-14-29-19/h2-7,14-15H,9-13H2,1H3/b7-5+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 411.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 9022745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).