3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

C18H23N3O3S — CID 7484687

IUPAC3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CC(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C18H23N3O3S/c1-12-7-5-6-8-15(12)21-17(19-16(22)9-18(2,3)4)13-10-25(23,24)11-14(13)20-21/h5-8H,9-11H2,1-4H3,(H,19,22)
InChIKeyKSPAKOKNRLYWCX-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.98
Rot. Bonds3

About 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (PubChem CID 7484687) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
PubChem CID7484687
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)CC(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C18H23N3O3S/c1-12-7-5-6-8-15(12)21-17(19-16(22)9-18(2,3)4)13-10-25(23,24)11-14(13)20-21/h5-8H,9-11H2,1-4H3,(H,19,22)
InChIKeyKSPAKOKNRLYWCX-UHFFFAOYSA-N
XLogP2.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4103555
3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 4606904
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-dimethylbutanamide
CID 16812404
N'-[(2S)-butan-2-yl]-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 41427038
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
3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 4592858
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3656836
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)butanamide
CID 3563915
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 4644517
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756282
2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3297965

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (CID 7484687) is 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is Cc1ccccc1-n1nc2c(c1NC(=O)CC(C)(C)C)CS(=O)(=O)C2.
What is the InChIKey of 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The InChIKey is KSPAKOKNRLYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-7-5-6-8-15(12)21-17(19-16(22)9-18(2,3)4)13-10-25(23,24)11-14(13)20-21/h5-8H,9-11H2,1-4H3,(H,19,22).
What are the key properties of 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide has a molecular weight of 361.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is sourced from PubChem (CID 7484687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).