3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O2S2 — CID 4508139

IUPAC3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CCn2c(=S)[nH]c3sc(C)cc3c2=O)cc1
InChIInChI=1S/C16H16N2O2S2/c1-10-9-13-14(22-10)17-16(21)18(15(13)19)8-7-11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,17,21)
InChIKeyXLWMAEUWNVOYRP-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4508139) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4508139
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CCn2c(=S)[nH]c3sc(C)cc3c2=O)cc1
InChIInChI=1S/C16H16N2O2S2/c1-10-9-13-14(22-10)17-16(21)18(15(13)19)8-7-11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,17,21)
InChIKeyXLWMAEUWNVOYRP-UHFFFAOYSA-N
XLogP3.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.68
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

6-methyl-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4507745
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 145497499
3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3289686
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 23259582
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 5068573
6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3299554
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 88967852
3-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338069
CID 58223223
CID 58223223
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79280211
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4508139) is 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(CCn2c(=S)[nH]c3sc(C)cc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XLWMAEUWNVOYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-10-9-13-14(22-10)17-16(21)18(15(13)19)8-7-11-3-5-12(20-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4508139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).