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

C25H18N6O3S — CID 50786698

IUPACN-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccc(C#N)cc5)c(=O)c4c3C)n2)c1
InChIInChI=1S/C25H18N6O3S/c1-14-4-3-5-17(10-14)22-29-23(34-30-22)21-15(2)20-24(35-21)27-13-31(25(20)33)12-19(32)28-18-8-6-16(11-26)7-9-18/h3-10,13H,12H2,1-2H3,(H,28,32)
InChIKeyUKNPIWPQKXTUPD-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.30
Rot. Bonds5

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

N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 50786698) has the molecular formula C25H18N6O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID50786698
Molecular FormulaC25H18N6O3S
Molecular Weight482.53 g/mol
Exact Mass482.12
IUPAC NameN-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccc(C#N)cc5)c(=O)c4c3C)n2)c1
InChIInChI=1S/C25H18N6O3S/c1-14-4-3-5-17(10-14)22-29-23(34-30-22)21-15(2)20-24(35-21)27-13-31(25(20)33)12-19(32)28-18-8-6-16(11-26)7-9-18/h3-10,13H,12H2,1-2H3,(H,28,32)
InChIKeyUKNPIWPQKXTUPD-UHFFFAOYSA-N
XLogP4.30
TPSA126.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-dimethylphenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786723
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-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 50786497
N-(2-chlorophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786540
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
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
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-(5-chloro-2-methylphenyl)-2-[5-methyl-4-oxo-6-(3-phenyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786475
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
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
CID 53331942

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 50786698) is N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1cccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccc(C#N)cc5)c(=O)c4c3C)n2)c1.
What is the InChIKey of N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is UKNPIWPQKXTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S/c1-14-4-3-5-17(10-14)22-29-23(34-30-22)21-15(2)20-24(35-21)27-13-31(25(20)33)12-19(32)28-18-8-6-16(11-26)7-9-18/h3-10,13H,12H2,1-2H3,(H,28,32).
What are the key properties of N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 482.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 50786698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).