6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H16N2OS2 — CID 7063785

IUPAC6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C12H16N2OS2/c1-4-6(2)5-8-7(3)17-11-9(8)10(15)13-12(16)14-11/h6H,4-5H2,1-3H3,(H2,13,14,15,16)/t6-/m0/s1
InChIKeyCDOWCHCRGNKYFL-LURJTMIESA-N
MW268.41 g/mol
LogP3.54
Rot. Bonds3

About 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7063785) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7063785
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@H](C)Cc1c(C)sc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C12H16N2OS2/c1-4-6(2)5-8-7(3)17-11-9(8)10(15)13-12(16)14-11/h6H,4-5H2,1-3H3,(H2,13,14,15,16)/t6-/m0/s1
InChIKeyCDOWCHCRGNKYFL-LURJTMIESA-N
XLogP3.54
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-5-[(2S)-2-methylbutyl]-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

Related Compounds

6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium
CID 9116601
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
2-[methyl-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8784818
methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8784815
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 97025417
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 7932950
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 7063785) is 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CC[C@H](C)Cc1c(C)sc2[nH]c(=S)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CDOWCHCRGNKYFL-LURJTMIESA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-4-6(2)5-8-7(3)17-11-9(8)10(15)13-12(16)14-11/h6H,4-5H2,1-3H3,(H2,13,14,15,16)/t6-/m0/s1.
What are the key properties of 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 268.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).