4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile

C21H15NO4S — CID 137380537

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCC(=O)c1ccccc1
InChIInChI=1S/C21H15NO4S/c22-11-16-17(15-6-7-19-20(10-15)25-9-8-24-19)13-27-21(16)26-12-18(23)14-4-2-1-3-5-14/h1-7,10,13H,8-9,12H2
InChIKeyBKWJBFXEWSCYJQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.32
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile (PubChem CID 137380537) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
PubChem CID137380537
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCC(=O)c1ccccc1
InChIInChI=1S/C21H15NO4S/c22-11-16-17(15-6-7-19-20(10-15)25-9-8-24-19)13-27-21(16)26-12-18(23)14-4-2-1-3-5-14/h1-7,10,13H,8-9,12H2
InChIKeyBKWJBFXEWSCYJQ-UHFFFAOYSA-N
XLogP4.32
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
CID 3734347
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
CID 83971336
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137404248
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile (CID 137380537) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCC(=O)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile?
The InChIKey is BKWJBFXEWSCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c22-11-16-17(15-6-7-19-20(10-15)25-9-8-24-19)13-27-21(16)26-12-18(23)14-4-2-1-3-5-14/h1-7,10,13H,8-9,12H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile is sourced from PubChem (CID 137380537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).