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

C21H21N3OS2 — CID 3297965

IUPAC2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CSCc1ccccc1)CSC2
InChIInChI=1S/C21H21N3OS2/c1-15-7-5-6-10-19(15)24-21(17-12-27-13-18(17)23-24)22-20(25)14-26-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,22,25)
InChIKeyXDHBYXQPYYATMB-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.80
Rot. Bonds6

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

2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 3297965) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID3297965
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CSCc1ccccc1)CSC2
InChIInChI=1S/C21H21N3OS2/c1-15-7-5-6-10-19(15)24-21(17-12-27-13-18(17)23-24)22-20(25)14-26-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,22,25)
InChIKeyXDHBYXQPYYATMB-UHFFFAOYSA-N
XLogP4.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 3297965) is 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is Cc1ccccc1-n1nc2c(c1NC(=O)CSCc1ccccc1)CSC2.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is XDHBYXQPYYATMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-15-7-5-6-10-19(15)24-21(17-12-27-13-18(17)23-24)22-20(25)14-26-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,22,25).
What are the key properties of 2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 395.55 g/mol, XLogP of 4.80, 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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 3297965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).