N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine

C17H14N2O2S — CID 174395896

IUPACN-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine
SMILESCc1sc(-c2cccnc2)cc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c1-11-14(8-17(22-11)12-3-2-6-18-9-12)19-13-4-5-15-16(7-13)21-10-20-15/h2-9,19H,10H2,1H3
InChIKeyNJBWVXOMWZRUEW-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.59
Rot. Bonds3

About N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine

N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine (PubChem CID 174395896) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine
PubChem CID174395896
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine
SMILESCc1sc(-c2cccnc2)cc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c1-11-14(8-17(22-11)12-3-2-6-18-9-12)19-13-4-5-15-16(7-13)21-10-20-15/h2-9,19H,10H2,1H3
InChIKeyNJBWVXOMWZRUEW-UHFFFAOYSA-N
XLogP4.59
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine (CID 174395896) is N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine is Cc1sc(-c2cccnc2)cc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine?
The InChIKey is NJBWVXOMWZRUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-14(8-17(22-11)12-3-2-6-18-9-12)19-13-4-5-15-16(7-13)21-10-20-15/h2-9,19H,10H2,1H3.
What are the key properties of N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine?
N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine has a molecular weight of 310.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 174395896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).