5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H18N2OS2 — CID 55172049

IUPAC5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CCCC3C)c(=O)c2c1C
InChIInChI=1S/C14H18N2OS2/c1-7-5-4-6-10(7)16-13(17)11-8(2)9(3)19-12(11)15-14(16)18/h7,10H,4-6H2,1-3H3,(H,15,18)
InChIKeyNYRKSEFWLPIHOZ-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.10
Rot. Bonds1

About 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55172049) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55172049
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C3CCCC3C)c(=O)c2c1C
InChIInChI=1S/C14H18N2OS2/c1-7-5-4-6-10(7)16-13(17)11-8(2)9(3)19-12(11)15-14(16)18/h7,10H,4-6H2,1-3H3,(H,15,18)
InChIKeyNYRKSEFWLPIHOZ-UHFFFAOYSA-N
XLogP4.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 55172049) is 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C3CCCC3C)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NYRKSEFWLPIHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-7-5-4-6-10(7)16-13(17)11-8(2)9(3)19-12(11)15-14(16)18/h7,10H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 294.44 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55172049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).