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

C22H23N3O4S — CID 41060159

IUPACN-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2
InChIInChI=1S/C22H23N3O4S/c1-13-7-5-8-17(14(13)2)25-21(15-11-30(27)12-16(15)24-25)23-22(26)20-18(28-3)9-6-10-19(20)29-4/h5-10H,11-12H2,1-4H3,(H,23,26)/t30-/m1/s1
InChIKeyLJCNFMGDJHCHSK-SSEXGKCCSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds5

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

N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide (PubChem CID 41060159) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
PubChem CID41060159
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2
InChIInChI=1S/C22H23N3O4S/c1-13-7-5-8-17(14(13)2)25-21(15-11-30(27)12-16(15)24-25)23-22(26)20-18(28-3)9-6-10-19(20)29-4/h5-10H,11-12H2,1-4H3,(H,23,26)/t30-/m1/s1
InChIKeyLJCNFMGDJHCHSK-SSEXGKCCSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 5056426
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
CID 11863800
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883674
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 11863924
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 11863418
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide (CID 41060159) is N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S@](=O)C2.
What is the InChIKey of N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The InChIKey is LJCNFMGDJHCHSK-SSEXGKCCSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13-7-5-8-17(14(13)2)25-21(15-11-30(27)12-16(15)24-25)23-22(26)20-18(28-3)9-6-10-19(20)29-4/h5-10H,11-12H2,1-4H3,(H,23,26)/t30-/m1/s1.
What are the key properties of N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide has a molecular weight of 425.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 41060159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).