3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

C19H12ClN5O2S — CID 170772228

IUPAC3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cnccn2)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C19H12ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11H,3,9H2
InChIKeyAZSWTYHQFWDOLR-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.24
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772228) has the molecular formula C19H12ClN5O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772228
Molecular FormulaC19H12ClN5O2S
Molecular Weight409.86 g/mol
Exact Mass409.04
IUPAC Name3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cnccn2)c(=O)c2sc(-c3ccccc3Cl)cc21
InChIInChI=1S/C19H12ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11H,3,9H2
InChIKeyAZSWTYHQFWDOLR-UHFFFAOYSA-N
XLogP3.24
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772228) is 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cnccn2)c(=O)c2sc(-c3ccccc3Cl)cc21.
What is the InChIKey of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is AZSWTYHQFWDOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O2S/c20-13-5-2-1-4-12(13)15-10-14-17(28-15)18(26)25(16-11-22-7-8-23-16)19(27)24(14)9-3-6-21/h1-2,4-5,7-8,10-11H,3,9H2.
What are the key properties of 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 409.86 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).