3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

C24H23ClN4O4S — CID 46279993

IUPAC3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccc(SC)cc4)c(=O)c23)c1
InChIInChI=1S/C24H23ClN4O4S/c1-32-16-5-8-19(25)18(13-16)22-21-23(33-28-22)27-14-29(24(21)31)12-10-20(30)26-11-9-15-3-6-17(34-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,26,30)
InChIKeyHBNAVLIWMBHTCG-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.18
Rot. Bonds9

About 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (PubChem CID 46279993) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
PubChem CID46279993
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccc(SC)cc4)c(=O)c23)c1
InChIInChI=1S/C24H23ClN4O4S/c1-32-16-5-8-19(25)18(13-16)22-21-23(33-28-22)27-14-29(24(21)31)12-10-20(30)26-11-9-15-3-6-17(34-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,26,30)
InChIKeyHBNAVLIWMBHTCG-UHFFFAOYSA-N
XLogP4.18
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
CID 50759283
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
CID 50759236
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 50759253
3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)propanamide
CID 46279980
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 50759170
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)propanamide
CID 53024152
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46358067
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
CID 50759204
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (CID 46279993) is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is COc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccc(SC)cc4)c(=O)c23)c1.
What is the InChIKey of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The InChIKey is HBNAVLIWMBHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-32-16-5-8-19(25)18(13-16)22-21-23(33-28-22)27-14-29(24(21)31)12-10-20(30)26-11-9-15-3-6-17(34-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,26,30).
What are the key properties of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide has a molecular weight of 498.99 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is sourced from PubChem (CID 46279993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).