4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile

C22H14N2O3S — CID 137403649

IUPAC4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1cccc2cccnc12
InChIInChI=1S/C22H14N2O3S/c23-10-17-18(15-6-7-19-20(9-15)27-13-26-19)12-28-22(17)25-11-16-4-1-3-14-5-2-8-24-21(14)16/h1-9,12H,11,13H2
InChIKeyGRUZFQDWRSJWJC-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.14
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile (PubChem CID 137403649) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile
PubChem CID137403649
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1cccc2cccnc12
InChIInChI=1S/C22H14N2O3S/c23-10-17-18(15-6-7-19-20(9-15)27-13-26-19)12-28-22(17)25-11-16-4-1-3-14-5-2-8-24-21(14)16/h1-9,12H,11,13H2
InChIKeyGRUZFQDWRSJWJC-UHFFFAOYSA-N
XLogP5.14
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile (CID 137403649) is 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)csc1OCc1cccc2cccnc12.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile?
The InChIKey is GRUZFQDWRSJWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c23-10-17-18(15-6-7-19-20(9-15)27-13-26-19)12-28-22(17)25-11-16-4-1-3-14-5-2-8-24-21(14)16/h1-9,12H,11,13H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile has a molecular weight of 386.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(quinolin-8-ylmethoxy)thiophene-3-carbonitrile is sourced from PubChem (CID 137403649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).