2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C22H23N3OS2 — CID 5214974

IUPAC2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)CSCc2ccccc2)CSC3)c1
InChIInChI=1S/C22H23N3OS2/c1-15-8-16(2)10-18(9-15)25-22(19-12-28-13-20(19)24-25)23-21(26)14-27-11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyMBYBEAVVUFAPNG-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.11
Rot. Bonds6

About 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 5214974) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID5214974
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)CSCc2ccccc2)CSC3)c1
InChIInChI=1S/C22H23N3OS2/c1-15-8-16(2)10-18(9-15)25-22(19-12-28-13-20(19)24-25)23-21(26)14-27-11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,26)
InChIKeyMBYBEAVVUFAPNG-UHFFFAOYSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 5214974) is 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is Cc1cc(C)cc(-n2nc3c(c2NC(=O)CSCc2ccccc2)CSC3)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is MBYBEAVVUFAPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-15-8-16(2)10-18(9-15)25-22(19-12-28-13-20(19)24-25)23-21(26)14-27-11-17-6-4-3-5-7-17/h3-10H,11-14H2,1-2H3,(H,23,26).
What are the key properties of 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 409.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 5214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).