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

C12H8N4O2S2 — CID 124672037

IUPAC(5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1
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)/t5-,7-/m0/s1
InChIKeyOVKIFOJAZYPSMP-FSPLSTOPSA-N
MW304.36 g/mol
LogP1.72
Rot. Bonds1

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

(5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 124672037) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID124672037
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC Name(5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1
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)/t5-,7-/m0/s1
InChIKeyOVKIFOJAZYPSMP-FSPLSTOPSA-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 (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 124672037) is (5R,6R)-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 (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#C[C@@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1.
What is the InChIKey of (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OVKIFOJAZYPSMP-FSPLSTOPSA-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)/t5-,7-/m0/s1.
What are the key properties of (5R,6R)-4,7-dioxo-2-sulfanylidene-5-thiophen-2-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5R,6R)-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 (5R,6R)-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 124672037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).