N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide

C22H23N3O3S — CID 11863800

IUPACN-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@@](=O)C2
InChIInChI=1S/C22H23N3O3S/c1-4-28-20-11-6-5-9-16(20)22(26)23-21-17-12-29(27)13-18(17)24-25(21)19-10-7-8-14(2)15(19)3/h5-11H,4,12-13H2,1-3H3,(H,23,26)/t29-/m0/s1
InChIKeyARCJSIQGCBLBQT-LJAQVGFWSA-N
MW409.51 g/mol
LogP3.90
Rot. Bonds5

About N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide

N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide (PubChem CID 11863800) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
PubChem CID11863800
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@@](=O)C2
InChIInChI=1S/C22H23N3O3S/c1-4-28-20-11-6-5-9-16(20)22(26)23-21-17-12-29(27)13-18(17)24-25(21)19-10-7-8-14(2)15(19)3/h5-11H,4,12-13H2,1-3H3,(H,23,26)/t29-/m0/s1
InChIKeyARCJSIQGCBLBQT-LJAQVGFWSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160365
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 2160438
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 41060159
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
CID 2160241
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4,5-trimethoxybenzamide
CID 41060243
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-ethoxybenzamide
CID 2160239
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883674
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 11863418

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide (CID 11863800) is N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@@](=O)C2.
What is the InChIKey of N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide?
The InChIKey is ARCJSIQGCBLBQT-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-28-20-11-6-5-9-16(20)22(26)23-21-17-12-29(27)13-18(17)24-25(21)19-10-7-8-14(2)15(19)3/h5-11H,4,12-13H2,1-3H3,(H,23,26)/t29-/m0/s1.
What are the key properties of N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide?
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide is sourced from PubChem (CID 11863800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).