2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile

C21H16N2O2S — CID 3087564

IUPAC2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(OC)nc3c2CSc2ccccc2-3)cc1
InChIInChI=1S/C21H16N2O2S/c1-24-14-9-7-13(8-10-14)19-16(11-22)21(25-2)23-20-15-5-3-4-6-18(15)26-12-17(19)20/h3-10H,12H2,1-2H3
InChIKeyAPXZBZSVHNZAMM-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.91
Rot. Bonds3

About 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile

2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile (PubChem CID 3087564) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
PubChem CID3087564
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(OC)nc3c2CSc2ccccc2-3)cc1
InChIInChI=1S/C21H16N2O2S/c1-24-14-9-7-13(8-10-14)19-16(11-22)21(25-2)23-20-15-5-3-4-6-18(15)26-12-17(19)20/h3-10H,12H2,1-2H3
InChIKeyAPXZBZSVHNZAMM-UHFFFAOYSA-N
XLogP4.91
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile (CID 3087564) is 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(OC)nc3c2CSc2ccccc2-3)cc1.
What is the InChIKey of 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile?
The InChIKey is APXZBZSVHNZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-24-14-9-7-13(8-10-14)19-16(11-22)21(25-2)23-20-15-5-3-4-6-18(15)26-12-17(19)20/h3-10H,12H2,1-2H3.
What are the key properties of 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile?
2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4-methoxyphenyl)-5H-thiochromeno[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 3087564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).