4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C12H8N4O2S2 — CID 86340082

IUPAC4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1
InChIInChI=1S/C12H8N4O2S2/c13-4-5-7(6-2-1-3-20-6)8-9(14-10(5)17)15-12(19)16-11(8)18/h1-3,5,7H,(H3,14,15,16,17,18,19)
InChIKeyOVKIFOJAZYPSMP-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.72
Rot. Bonds1

About 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 86340082) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID86340082
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC Name4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1
InChIInChI=1S/C12H8N4O2S2/c13-4-5-7(6-2-1-3-20-6)8-9(14-10(5)17)15-12(19)16-11(8)18/h1-3,5,7H,(H3,14,15,16,17,18,19)
InChIKeyOVKIFOJAZYPSMP-UHFFFAOYSA-N
XLogP1.72
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 86340082) is 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1.
What is the InChIKey of 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OVKIFOJAZYPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S2/c13-4-5-7(6-2-1-3-20-6)8-9(14-10(5)17)15-12(19)16-11(8)18/h1-3,5,7H,(H3,14,15,16,17,18,19).
What are the key properties of 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 304.36 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 86340082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).