2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile

C26H20N2O3S2 — CID 1284159

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc4c(c3)OCCO4)c2C#N)cc1
InChIInChI=1S/C26H20N2O3S2/c1-29-19-7-5-18(6-8-19)20-14-22(25-3-2-12-32-25)28-26(21(20)15-27)33-16-17-4-9-23-24(13-17)31-11-10-30-23/h2-9,12-14H,10-11,16H2,1H3
InChIKeyMYINVLODKBHJNO-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.42
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 1284159) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID1284159
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc4c(c3)OCCO4)c2C#N)cc1
InChIInChI=1S/C26H20N2O3S2/c1-29-19-7-5-18(6-8-19)20-14-22(25-3-2-12-32-25)28-26(21(20)15-27)33-16-17-4-9-23-24(13-17)31-11-10-30-23/h2-9,12-14H,10-11,16H2,1H3
InChIKeyMYINVLODKBHJNO-UHFFFAOYSA-N
XLogP6.42
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile (CID 1284159) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc4c(c3)OCCO4)c2C#N)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is MYINVLODKBHJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-29-19-7-5-18(6-8-19)20-14-22(25-3-2-12-32-25)28-26(21(20)15-27)33-16-17-4-9-23-24(13-17)31-11-10-30-23/h2-9,12-14H,10-11,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 1284159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).