N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C19H22N4O5S — CID 41427020

IUPACN'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CS(=O)(=O)C3)c1
InChIInChI=1S/C19H22N4O5S/c1-12-4-2-5-13(8-12)23-17(15-10-29(26,27)11-16(15)22-23)21-19(25)18(24)20-9-14-6-3-7-28-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,20,24)(H,21,25)/t14-/m1/s1
InChIKeyRIFMVSQLBXMDNG-CQSZACIVSA-N
MW418.48 g/mol
LogP0.84
Rot. Bonds4

About N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 41427020) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID41427020
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CS(=O)(=O)C3)c1
InChIInChI=1S/C19H22N4O5S/c1-12-4-2-5-13(8-12)23-17(15-10-29(26,27)11-16(15)22-23)21-19(25)18(24)20-9-14-6-3-7-28-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,20,24)(H,21,25)/t14-/m1/s1
InChIKeyRIFMVSQLBXMDNG-CQSZACIVSA-N
XLogP0.84
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 18586471
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
5-cyclopropyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 110372655
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27261475
N'-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7423979
1-(3-methylphenyl)-3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 42820453
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586494
N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-naphthalen-1-yloxyacetamide
CID 40869288
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
N-[[(2S)-oxolan-2-yl]methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 2291222
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960037

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 41427020) is N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is Cc1cccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CS(=O)(=O)C3)c1.
What is the InChIKey of N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is RIFMVSQLBXMDNG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-12-4-2-5-13(8-12)23-17(15-10-29(26,27)11-16(15)22-23)21-19(25)18(24)20-9-14-6-3-7-28-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,20,24)(H,21,25)/t14-/m1/s1.
What are the key properties of N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 418.48 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 41427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).