4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

C22H20Cl2N2O2S — CID 137403765

IUPAC4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESCOCCNCc1cccc(COc2scc(-c3ccc(Cl)c(Cl)c3)c2C#N)c1
InChIInChI=1S/C22H20Cl2N2O2S/c1-27-8-7-26-12-15-3-2-4-16(9-15)13-28-22-18(11-25)19(14-29-22)17-5-6-20(23)21(24)10-17/h2-6,9-10,14,26H,7-8,12-13H2,1H3
InChIKeyCFQWUBIIONXNBP-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.91
Rot. Bonds9

About 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137403765) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137403765
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESCOCCNCc1cccc(COc2scc(-c3ccc(Cl)c(Cl)c3)c2C#N)c1
InChIInChI=1S/C22H20Cl2N2O2S/c1-27-8-7-26-12-15-3-2-4-16(9-15)13-28-22-18(11-25)19(14-29-22)17-5-6-20(23)21(24)10-17/h2-6,9-10,14,26H,7-8,12-13H2,1H3
InChIKeyCFQWUBIIONXNBP-UHFFFAOYSA-N
XLogP5.91
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethoxy)thiophene-3-carbonitrile
CID 137404215
4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137404248
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794
2-[[4-(aminomethyl)phenyl]methoxy]-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 168510314
N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63057256
4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
CID 137403651
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
2-[(3-chlorophenyl)methoxy]-6-methoxybenzonitrile
CID 53423180
N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63063568

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (CID 137403765) is 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is COCCNCc1cccc(COc2scc(-c3ccc(Cl)c(Cl)c3)c2C#N)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is CFQWUBIIONXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-27-8-7-26-12-15-3-2-4-16(9-15)13-28-22-18(11-25)19(14-29-22)17-5-6-20(23)21(24)10-17/h2-6,9-10,14,26H,7-8,12-13H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 447.39 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).