2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide

C18H19N3OS2 — CID 71797409

IUPAC2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSCc2ccccc2)cc1-c1cccs1
InChIInChI=1S/C18H19N3OS2/c1-21-16(17-8-5-9-24-17)10-15(20-21)11-19-18(22)13-23-12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyRJSIOFSAAVXRNB-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.70
Rot. Bonds7

About 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide

2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide (PubChem CID 71797409) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
PubChem CID71797409
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSCc2ccccc2)cc1-c1cccs1
InChIInChI=1S/C18H19N3OS2/c1-21-16(17-8-5-9-24-17)10-15(20-21)11-19-18(22)13-23-12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyRJSIOFSAAVXRNB-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide (CID 71797409) is 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide is Cn1nc(CNC(=O)CSCc2ccccc2)cc1-c1cccs1.
What is the InChIKey of 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
The InChIKey is RJSIOFSAAVXRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-21-16(17-8-5-9-24-17)10-15(20-21)11-19-18(22)13-23-12-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,19,22).
What are the key properties of 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide?
2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide has a molecular weight of 357.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71797409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).