4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

C24H24N2O3S2 — CID 137404248

IUPAC4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESCSCCCNCc1ccc(COc2scc(-c3ccc4c(c3)OCO4)c2C#N)cc1
InChIInChI=1S/C24H24N2O3S2/c1-30-10-2-9-26-13-17-3-5-18(6-4-17)14-27-24-20(12-25)21(15-31-24)19-7-8-22-23(11-19)29-16-28-22/h3-8,11,15,26H,2,9-10,13-14,16H2,1H3
InChIKeyXTILFWYYRNNCMH-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.44
Rot. Bonds10

About 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (PubChem CID 137404248) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
PubChem CID137404248
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
SMILESCSCCCNCc1ccc(COc2scc(-c3ccc4c(c3)OCO4)c2C#N)cc1
InChIInChI=1S/C24H24N2O3S2/c1-30-10-2-9-26-13-17-3-5-18(6-4-17)14-27-24-20(12-25)21(15-31-24)19-7-8-22-23(11-19)29-16-28-22/h3-8,11,15,26H,2,9-10,13-14,16H2,1H3
InChIKeyXTILFWYYRNNCMH-UHFFFAOYSA-N
XLogP5.44
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile with MolForge

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Related Compounds

2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
CID 137403651
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137403761
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
4-(3,4-dichlorophenyl)-2-[[3-[(2-methoxyethylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137403765
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
CID 137380537
2-[[4-(aminomethyl)phenyl]methoxy]-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 168510314
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile (CID 137404248) is 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is CSCCCNCc1ccc(COc2scc(-c3ccc4c(c3)OCO4)c2C#N)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
The InChIKey is XTILFWYYRNNCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-30-10-2-9-26-13-17-3-5-18(6-4-17)14-27-24-20(12-25)21(15-31-24)19-7-8-22-23(11-19)29-16-28-22/h3-8,11,15,26H,2,9-10,13-14,16H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile has a molecular weight of 452.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile is sourced from PubChem (CID 137404248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).