2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide

C17H21N3O2S — CID 71808485

IUPAC2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSCc2ccccc2)c2c1CCOC2
InChIInChI=1S/C17H21N3O2S/c1-20-16-7-8-22-10-14(16)15(19-20)9-18-17(21)12-23-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,21)
InChIKeyPCAFYDMXKLPEPF-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.04
Rot. Bonds6

About 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide

2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide (PubChem CID 71808485) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
PubChem CID71808485
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide
SMILESCn1nc(CNC(=O)CSCc2ccccc2)c2c1CCOC2
InChIInChI=1S/C17H21N3O2S/c1-20-16-7-8-22-10-14(16)15(19-20)9-18-17(21)12-23-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,21)
InChIKeyPCAFYDMXKLPEPF-UHFFFAOYSA-N
XLogP2.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.04
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-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide (CID 71808485) is 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide is Cn1nc(CNC(=O)CSCc2ccccc2)c2c1CCOC2.
What is the InChIKey of 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
The InChIKey is PCAFYDMXKLPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20-16-7-8-22-10-14(16)15(19-20)9-18-17(21)12-23-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,21).
What are the key properties of 2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide?
2-benzylsulfanyl-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide has a molecular weight of 331.44 g/mol, XLogP of 2.04, 6 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-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 71808485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).