2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C22H27N3O3S2 — CID 4139500

IUPAC2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C22H27N3O3S2/c1-13-7-14(2)9-16(8-13)25-21(27)20-18(10-15(3)30-20)24-22(25)29-12-19(26)23-11-17-5-4-6-28-17/h7-9,15,17H,4-6,10-12H2,1-3H3,(H,23,26)
InChIKeyNKDVWIVUQSSYCZ-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.27
Rot. Bonds6

About 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4139500) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4139500
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C22H27N3O3S2/c1-13-7-14(2)9-16(8-13)25-21(27)20-18(10-15(3)30-20)24-22(25)29-12-19(26)23-11-17-5-4-6-28-17/h7-9,15,17H,4-6,10-12H2,1-3H3,(H,23,26)
InChIKeyNKDVWIVUQSSYCZ-UHFFFAOYSA-N
XLogP3.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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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-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245262
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-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3244064
N-(3,5-Dimethylphenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961895
2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3238690
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241698
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 3687615
2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4055084
2-((6-methyl-4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4530633
2-((3-(4-fluorophenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5143693
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(3,5-dimethylphenyl)acetamide
CID 5167013

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4139500) is 2-[[3-(3,5-dimethylphenyl)-6-methyl-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-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1cc(C)cc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SC(C)C3)c1.
What is the InChIKey of 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NKDVWIVUQSSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-13-7-14(2)9-16(8-13)25-21(27)20-18(10-15(3)30-20)24-22(25)29-12-19(26)23-11-17-5-4-6-28-17/h7-9,15,17H,4-6,10-12H2,1-3H3,(H,23,26).
What are the key properties of 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 445.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4139500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).