3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

C13H12N2OS3 — CID 3748081

IUPAC3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C13H12N2OS3/c1-7(2)15-12(16)10-8(9-4-3-5-18-9)6-19-11(10)14-13(15)17/h3-7H,1-2H3,(H,14,17)
InChIKeyFQKNGPJRHADCHQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.43
Rot. Bonds2

About 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3748081) has the molecular formula C13H12N2OS3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3748081
Molecular FormulaC13H12N2OS3
Molecular Weight308.45 g/mol
Exact Mass308.01
IUPAC Name3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C13H12N2OS3/c1-7(2)15-12(16)10-8(9-4-3-5-18-9)6-19-11(10)14-13(15)17/h3-7H,1-2H3,(H,14,17)
InChIKeyFQKNGPJRHADCHQ-UHFFFAOYSA-N
XLogP4.43
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (CID 3748081) is 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is CC(C)n1c(=S)[nH]c2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FQKNGPJRHADCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS3/c1-7(2)15-12(16)10-8(9-4-3-5-18-9)6-19-11(10)14-13(15)17/h3-7H,1-2H3,(H,14,17).
What are the key properties of 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 308.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3748081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).