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

C18H14BrN5O2S2 — CID 23856970

IUPAC2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)NCc1cccs1
InChIInChI=1S/C18H14BrN5O2S2/c19-11-3-5-12(6-4-11)24-17(26)14-9-21-23-16(14)22-18(24)28-10-15(25)20-8-13-2-1-7-27-13/h1-7,9H,8,10H2,(H,20,25)(H,21,23)
InChIKeyVOCVLRMLHFFPIH-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.34
Rot. Bonds6

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

2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 23856970) has the molecular formula C18H14BrN5O2S2 and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID23856970
Molecular FormulaC18H14BrN5O2S2
Molecular Weight476.38 g/mol
Exact Mass474.98
IUPAC Name2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)NCc1cccs1
InChIInChI=1S/C18H14BrN5O2S2/c19-11-3-5-12(6-4-11)24-17(26)14-9-21-23-16(14)22-18(24)28-10-15(25)20-8-13-2-1-7-27-13/h1-7,9H,8,10H2,(H,20,25)(H,21,23)
InChIKeyVOCVLRMLHFFPIH-UHFFFAOYSA-N
XLogP3.34
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 23856970) is 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Br)cc1)NCc1cccs1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is VOCVLRMLHFFPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S2/c19-11-3-5-12(6-4-11)24-17(26)14-9-21-23-16(14)22-18(24)28-10-15(25)20-8-13-2-1-7-27-13/h1-7,9H,8,10H2,(H,20,25)(H,21,23).
What are the key properties of 2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 476.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 23856970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).