2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide

C22H23N5O3S — CID 154934652

IUPAC2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
SMILESCN1C(=O)c2c(nc(C3CC3)n2CC(=O)Nc2ccc(-c3ccsc3)cc2)N(C)C1O
InChIInChI=1S/C22H23N5O3S/c1-25-20-18(21(29)26(2)22(25)30)27(19(24-20)14-3-4-14)11-17(28)23-16-7-5-13(6-8-16)15-9-10-31-12-15/h5-10,12,14,22,30H,3-4,11H2,1-2H3,(H,23,28)
InChIKeyDCUIEJXSPQXZMN-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.93
Rot. Bonds5

About 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide

2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide (PubChem CID 154934652) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
PubChem CID154934652
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
SMILESCN1C(=O)c2c(nc(C3CC3)n2CC(=O)Nc2ccc(-c3ccsc3)cc2)N(C)C1O
InChIInChI=1S/C22H23N5O3S/c1-25-20-18(21(29)26(2)22(25)30)27(19(24-20)14-3-4-14)11-17(28)23-16-7-5-13(6-8-16)15-9-10-31-12-15/h5-10,12,14,22,30H,3-4,11H2,1-2H3,(H,23,28)
InChIKeyDCUIEJXSPQXZMN-UHFFFAOYSA-N
XLogP2.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide?
The IUPAC name of 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide (CID 154934652) is 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide.
What is the SMILES notation for 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide?
The canonical SMILES for 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide is CN1C(=O)c2c(nc(C3CC3)n2CC(=O)Nc2ccc(-c3ccsc3)cc2)N(C)C1O.
What is the InChIKey of 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide?
The InChIKey is DCUIEJXSPQXZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-25-20-18(21(29)26(2)22(25)30)27(19(24-20)14-3-4-14)11-17(28)23-16-7-5-13(6-8-16)15-9-10-31-12-15/h5-10,12,14,22,30H,3-4,11H2,1-2H3,(H,23,28).
What are the key properties of 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide?
2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide has a molecular weight of 437.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide is sourced from PubChem (CID 154934652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).