2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide

C17H14N4OS2 — CID 55976972

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C17H14N4OS2/c18-9-12-3-5-13(6-4-12)10-23-11-17(22)19-16-8-14(20-21-16)15-2-1-7-24-15/h1-8H,10-11H2,(H2,19,20,21,22)
InChIKeyBEQDZDMIBPNPTE-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.88
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide (PubChem CID 55976972) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
PubChem CID55976972
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
SMILESN#Cc1ccc(CSCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C17H14N4OS2/c18-9-12-3-5-13(6-4-12)10-23-11-17(22)19-16-8-14(20-21-16)15-2-1-7-24-15/h1-8H,10-11H2,(H2,19,20,21,22)
InChIKeyBEQDZDMIBPNPTE-UHFFFAOYSA-N
XLogP3.88
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide (CID 55976972) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide is N#Cc1ccc(CSCC(=O)Nc2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The InChIKey is BEQDZDMIBPNPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c18-9-12-3-5-13(6-4-12)10-23-11-17(22)19-16-8-14(20-21-16)15-2-1-7-24-15/h1-8H,10-11H2,(H2,19,20,21,22).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide has a molecular weight of 354.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 55976972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).