4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile

C14H9ClN4O2S — CID 170606891

IUPAC4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ncc(-c2cc3c(Cl)c(C#N)cnc3s2)c(OC)n1
InChIInChI=1S/C14H9ClN4O2S/c1-20-12-9(6-18-14(19-12)21-2)10-3-8-11(15)7(4-16)5-17-13(8)22-10/h3,5-6H,1-2H3
InChIKeyDGCOYFFHOVJHAB-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.30
Rot. Bonds3

About 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile

4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 170606891) has the molecular formula C14H9ClN4O2S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID170606891
Molecular FormulaC14H9ClN4O2S
Molecular Weight332.77 g/mol
Exact Mass332.01
IUPAC Name4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ncc(-c2cc3c(Cl)c(C#N)cnc3s2)c(OC)n1
InChIInChI=1S/C14H9ClN4O2S/c1-20-12-9(6-18-14(19-12)21-2)10-3-8-11(15)7(4-16)5-17-13(8)22-10/h3,5-6H,1-2H3
InChIKeyDGCOYFFHOVJHAB-UHFFFAOYSA-N
XLogP3.30
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile (CID 170606891) is 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ncc(-c2cc3c(Cl)c(C#N)cnc3s2)c(OC)n1.
What is the InChIKey of 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is DGCOYFFHOVJHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2S/c1-20-12-9(6-18-14(19-12)21-2)10-3-8-11(15)7(4-16)5-17-13(8)22-10/h3,5-6H,1-2H3.
What are the key properties of 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile?
4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 332.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-dimethoxypyrimidin-5-yl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 170606891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).