6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C18H18N2O2S2 — CID 4512416

IUPAC6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CC3CCCO3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C18H18N2O2S2/c1-11-14(12-6-3-2-4-7-12)15-16(24-11)19-18(23)20(17(15)21)10-13-8-5-9-22-13/h2-4,6-7,13H,5,8-10H2,1H3,(H,19,23)
InChIKeyQFBRTLIZWMTZOV-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.28
Rot. Bonds3

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

6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4512416) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4512416
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(CC3CCCO3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C18H18N2O2S2/c1-11-14(12-6-3-2-4-7-12)15-16(24-11)19-18(23)20(17(15)21)10-13-8-5-9-22-13/h2-4,6-7,13H,5,8-10H2,1H3,(H,19,23)
InChIKeyQFBRTLIZWMTZOV-UHFFFAOYSA-N
XLogP4.28
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 27519494
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077
3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3502182
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-methyl-2-(2-methylphenyl)-5-(oxolan-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66495017

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4512416) is 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(CC3CCCO3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QFBRTLIZWMTZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-11-14(12-6-3-2-4-7-12)15-16(24-11)19-18(23)20(17(15)21)10-13-8-5-9-22-13/h2-4,6-7,13H,5,8-10H2,1H3,(H,19,23).
What are the key properties of 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(oxolan-2-ylmethyl)-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4512416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).