2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

C13H8N4O2S2 — CID 6499489

IUPAC2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCc2ccccn2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H8N4O2S2/c14-5-8-9-10(11(18)17-13(19)16-9)21-12(8)20-6-7-3-1-2-4-15-7/h1-4H,6H2,(H2,16,17,18,19)
InChIKeySNWZJXUPSKOJPK-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.84
Rot. Bonds3

About 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 6499489) has the molecular formula C13H8N4O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID6499489
Molecular FormulaC13H8N4O2S2
Molecular Weight316.37 g/mol
Exact Mass316.01
IUPAC Name2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCc2ccccn2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H8N4O2S2/c14-5-8-9-10(11(18)17-13(19)16-9)21-12(8)20-6-7-3-1-2-4-15-7/h1-4H,6H2,(H2,16,17,18,19)
InChIKeySNWZJXUPSKOJPK-UHFFFAOYSA-N
XLogP1.84
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (CID 6499489) is 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(SCc2ccccn2)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is SNWZJXUPSKOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S2/c14-5-8-9-10(11(18)17-13(19)16-9)21-12(8)20-6-7-3-1-2-4-15-7/h1-4H,6H2,(H2,16,17,18,19).
What are the key properties of 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 316.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 6499489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).