2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C20H15BrClN5O2S — CID 3609691

IUPAC2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H15BrClN5O2S/c1-11-2-5-13(8-16(11)22)24-17(28)10-30-20-25-18-15(9-23-26-18)19(29)27(20)14-6-3-12(21)4-7-14/h2-9H,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyNOJKSDXIDAQODJ-UHFFFAOYSA-N
MW504.80 g/mol
LogP4.56
Rot. Bonds5

About 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 3609691) has the molecular formula C20H15BrClN5O2S and a molecular weight of 504.80 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID3609691
Molecular FormulaC20H15BrClN5O2S
Molecular Weight504.80 g/mol
Exact Mass502.98
IUPAC Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H15BrClN5O2S/c1-11-2-5-13(8-16(11)22)24-17(28)10-30-20-25-18-15(9-23-26-18)19(29)27(20)14-6-3-12(21)4-7-14/h2-9H,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyNOJKSDXIDAQODJ-UHFFFAOYSA-N
XLogP4.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.80
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 3609691) is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is NOJKSDXIDAQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN5O2S/c1-11-2-5-13(8-16(11)22)24-17(28)10-30-20-25-18-15(9-23-26-18)19(29)27(20)14-6-3-12(21)4-7-14/h2-9H,10H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 504.80 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 3609691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).