2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C20H23N3O3S2 — CID 3241698

IUPAC2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13-4-6-14(7-5-13)23-19(25)18-16(8-10-27-18)22-20(23)28-12-17(24)21-11-15-3-2-9-26-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,24)
InChIKeyHXSZNSDREFEETB-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.58
Rot. Bonds6

About 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3241698) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3241698
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C20H23N3O3S2/c1-13-4-6-14(7-5-13)23-19(25)18-16(8-10-27-18)22-20(23)28-12-17(24)21-11-15-3-2-9-26-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,24)
InChIKeyHXSZNSDREFEETB-UHFFFAOYSA-N
XLogP2.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 3236062
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245262
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 5020464
N-(4-Methylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 8264012
1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 16832360
1-methyl-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-N-(p-tolyl)-1,6-dihydropyrimidine-5-carboxamide
CID 18572156
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4340034
2-{[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-methanesulfinyl}-N-p-tolyl-acetamide
CID 651444
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3244064
3-(4-Methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052836
2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3238690

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3241698) is 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is HXSZNSDREFEETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-13-4-6-14(7-5-13)23-19(25)18-16(8-10-27-18)22-20(23)28-12-17(24)21-11-15-3-2-9-26-15/h4-7,15H,2-3,8-12H2,1H3,(H,21,24).
What are the key properties of 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).