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

C18H22N4O4S — CID 41427038

IUPACN'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2
InChIInChI=1S/C18H22N4O4S/c1-4-12(3)19-17(23)18(24)20-16-13-9-27(25,26)10-14(13)21-22(16)15-8-6-5-7-11(15)2/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyYGIWOHGLDRZVPQ-LBPRGKRZSA-N
MW390.47 g/mol
LogP1.46
Rot. Bonds4

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

N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 41427038) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID41427038
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2
InChIInChI=1S/C18H22N4O4S/c1-4-12(3)19-17(23)18(24)20-16-13-9-27(25,26)10-14(13)21-22(16)15-8-6-5-7-11(15)2/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyYGIWOHGLDRZVPQ-LBPRGKRZSA-N
XLogP1.46
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide with MolForge

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

Launch Full Analysis

Related Compounds

3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 7484687
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
CID 44901171
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411874
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4103555
N'-[(2R)-1-hydroxybutan-2-yl]-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685238
3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 4606904
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 4592237
3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4095295
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411908
N'-[(2R)-butan-2-yl]-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423844

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 41427038) is N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is CC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2.
What is the InChIKey of N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is YGIWOHGLDRZVPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-12(3)19-17(23)18(24)20-16-13-9-27(25,26)10-14(13)21-22(16)15-8-6-5-7-11(15)2/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1.
What are the key properties of N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 390.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 41427038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).