2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C31H27N5O5S — CID 98485275

About 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 98485275) has the molecular formula C31H27N5O5S and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 98485275
• Molecular Formula: C31H27N5O5S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: COc1ccccc1Cn1c(SCc2nc(-c3cccc(OC)c3OC)no2)nc2c(-c3ccccc3)c[nH]c2c1=O
• InChI: InChI=1S/C31H27N5O5S/c1-38-23-14-8-7-12-20(23)17-36-30(37)27-26(22(16-32-27)19-10-5-4-6-11-19)34-31(36)42-18-25-33-29(35-41-25)21-13-9-15-24(39-2)28(21)40-3/h4-16,32H,17-18H2,1-3H3
• InChIKey: JVXPWZTUIDSXDS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 117.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 98485275) is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1ccccc1Cn1c(SCc2nc(-c3cccc(OC)c3OC)no2)nc2c(-c3ccccc3)c[nH]c2c1=O.

What is the InChIKey of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is JVXPWZTUIDSXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S/c1-38-23-14-8-7-12-20(23)17-36-30(37)27-26(22(16-32-27)19-10-5-4-6-11-19)34-31(36)42-18-25-33-29(35-41-25)21-13-9-15-24(39-2)28(21)40-3/h4-16,32H,17-18H2,1-3H3.

What are the key properties of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 581.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 98485275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).