5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C30H31N5O6S — CID 91365019

About 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91365019) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 91365019
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: C=C(c1ccc(OCCn2c(-c3ccc(OC)c(OC)c3)nc3c(CCC)nn(C)c3c2=O)cc1)c1sc(=O)[nH]c1O
• InChI: InChI=1S/C30H31N5O6S/c1-6-7-21-24-25(34(3)33-21)29(37)35(27(31-24)19-10-13-22(39-4)23(16-19)40-5)14-15-41-20-11-8-18(9-12-20)17(2)26-28(36)32-30(38)42-26/h8-13,16,36H,2,6-7,14-15H2,1,3-5H3,(H,32,38)
• InChIKey: LPCNBPQJYCFDNQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91365019) is 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is C=C(c1ccc(OCCn2c(-c3ccc(OC)c(OC)c3)nc3c(CCC)nn(C)c3c2=O)cc1)c1sc(=O)[nH]c1O.

What is the InChIKey of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is LPCNBPQJYCFDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-6-7-21-24-25(34(3)33-21)29(37)35(27(31-24)19-10-13-22(39-4)23(16-19)40-5)14-15-41-20-11-8-18(9-12-20)17(2)26-28(36)32-30(38)42-26/h8-13,16,36H,2,6-7,14-15H2,1,3-5H3,(H,32,38).

What are the key properties of 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 589.67 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91365019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).