2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

C21H19N5O2S2 — CID 135912426

IUPAC2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)n1
InChIInChI=1S/C21H19N5O2S2/c1-14-10-19(27)24-21(22-14)26-18(11-16(25-26)17-8-5-9-30-17)23-20(28)13-29-12-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,23,28)(H,22,24,27)
InChIKeyASLSZFNZCCEWJV-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.86
Rot. Bonds7

About 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (PubChem CID 135912426) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
PubChem CID135912426
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)n1
InChIInChI=1S/C21H19N5O2S2/c1-14-10-19(27)24-21(22-14)26-18(11-16(25-26)17-8-5-9-30-17)23-20(28)13-29-12-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,23,28)(H,22,24,27)
InChIKeyASLSZFNZCCEWJV-UHFFFAOYSA-N
XLogP3.86
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (CID 135912426) is 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The InChIKey is ASLSZFNZCCEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-14-10-19(27)24-21(22-14)26-18(11-16(25-26)17-8-5-9-30-17)23-20(28)13-29-12-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,23,28)(H,22,24,27).
What are the key properties of 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 135912426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).