3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H14N2OS2 — CID 98081640

IUPAC3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H14N2OS2/c16-12-9-3-4-18-11(9)14-13(17)15(12)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H,14,17)/t7-,8-,10+/m1/s1
InChIKeyQWHQQEPDPHQHFL-MRTMQBJTSA-N
MW278.40 g/mol
LogP3.48
Rot. Bonds1

About 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 98081640) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID98081640
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C13H14N2OS2/c16-12-9-3-4-18-11(9)14-13(17)15(12)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H,14,17)/t7-,8-,10+/m1/s1
InChIKeyQWHQQEPDPHQHFL-MRTMQBJTSA-N
XLogP3.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 98081640) is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QWHQQEPDPHQHFL-MRTMQBJTSA-N. The full InChI is InChI=1S/C13H14N2OS2/c16-12-9-3-4-18-11(9)14-13(17)15(12)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2,(H,14,17)/t7-,8-,10+/m1/s1.
What are the key properties of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 278.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98081640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).