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

C24H18ClN5O3S — CID 50786475

IUPACN-(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
SMILESCc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O
InChIInChI=1S/C24H18ClN5O3S/c1-13-8-9-16(25)10-17(13)27-18(31)11-30-12-26-23-19(24(30)32)14(2)20(34-23)22-28-21(29-33-22)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,31)
InChIKeyRBTJJDVHSXUKRV-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.08
Rot. Bonds5

About 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

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 (PubChem CID 50786475) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50786475
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC NameN-(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
SMILESCc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O
InChIInChI=1S/C24H18ClN5O3S/c1-13-8-9-16(25)10-17(13)27-18(31)11-30-12-26-23-19(24(30)32)14(2)20(34-23)22-28-21(29-33-22)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,31)
InChIKeyRBTJJDVHSXUKRV-UHFFFAOYSA-N
XLogP5.08
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
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-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786750
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-[6-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 50786804
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
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
3-benzyl-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 53331955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O.
What is the InChIKey of 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?
The InChIKey is RBTJJDVHSXUKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-13-8-9-16(25)10-17(13)27-18(31)11-30-12-26-23-19(24(30)32)14(2)20(34-23)22-28-21(29-33-22)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 491.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50786475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).