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

C22H21N5O2S2 — CID 135881091

IUPAC2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C22H21N5O2S2/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-31-18)24-20(28)13-30-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyCEHIJKYMFPYYSC-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.17
Rot. Bonds7

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

2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (PubChem CID 135881091) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
PubChem CID135881091
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C22H21N5O2S2/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-31-18)24-20(28)13-30-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyCEHIJKYMFPYYSC-UHFFFAOYSA-N
XLogP4.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.17
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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (CID 135881091) is 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)CSCc2ccccc2)[nH]c(=O)c1C.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The InChIKey is CEHIJKYMFPYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-14-15(2)23-22(25-21(14)29)27-19(11-17(26-27)18-9-6-10-31-18)24-20(28)13-30-12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,24,28)(H,23,25,29).
What are the key properties of 2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
2-benzylsulfanyl-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.17, 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-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 135881091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).