2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C24H20N6O3S — CID 50786754

IUPAC2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccncc5)no4)c(C)c3c2=O)cc1
InChIInChI=1S/C24H20N6O3S/c1-14-3-5-16(6-4-14)11-26-18(31)12-30-13-27-23-19(24(30)32)15(2)20(34-23)22-28-21(29-33-22)17-7-9-25-10-8-17/h3-10,13H,11-12H2,1-2H3,(H,26,31)
InChIKeyBXCCOBBWHWWKRU-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.50
Rot. Bonds6

About 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 50786754) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID50786754
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccncc5)no4)c(C)c3c2=O)cc1
InChIInChI=1S/C24H20N6O3S/c1-14-3-5-16(6-4-14)11-26-18(31)12-30-13-27-23-19(24(30)32)15(2)20(34-23)22-28-21(29-33-22)17-7-9-25-10-8-17/h3-10,13H,11-12H2,1-2H3,(H,26,31)
InChIKeyBXCCOBBWHWWKRU-UHFFFAOYSA-N
XLogP3.50
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 50786860
N-(2-methoxy-5-methylphenyl)-2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786680
N-(2,3-dimethylphenyl)-2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786591
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 50786153
2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50786744
N-(4-methoxyphenyl)-2-[5-methyl-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786791
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-one
CID 50786824
2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 95050213
N-(2-fluorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786798
N-(3-chlorophenyl)-2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786178
N-(3-chlorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786750

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 50786754) is 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccncc5)no4)c(C)c3c2=O)cc1.
What is the InChIKey of 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BXCCOBBWHWWKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-14-3-5-16(6-4-14)11-26-18(31)12-30-13-27-23-19(24(30)32)15(2)20(34-23)22-28-21(29-33-22)17-7-9-25-10-8-17/h3-10,13H,11-12H2,1-2H3,(H,26,31).
What are the key properties of 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 472.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-oxo-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 50786754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).