N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide

C22H23N3O5S — CID 3464036

IUPACN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1OCC
InChIInChI=1S/C22H23N3O5S/c1-3-29-19-11-10-15(12-20(19)30-4-2)22(26)23-21-17-13-31(27,28)14-18(17)24-25(21)16-8-6-5-7-9-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)
InChIKeyXZGLFVIBQKXOOA-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.35
Rot. Bonds7

About N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide

N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide (PubChem CID 3464036) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide
PubChem CID3464036
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1OCC
InChIInChI=1S/C22H23N3O5S/c1-3-29-19-11-10-15(12-20(19)30-4-2)22(26)23-21-17-13-31(27,28)14-18(17)24-25(21)16-8-6-5-7-9-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)
InChIKeyXZGLFVIBQKXOOA-UHFFFAOYSA-N
XLogP3.35
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)butanamide
CID 3563915
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide
CID 3399728
3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 41059912
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide
CID 3284733
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3355907
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-(3-propan-2-yloxypropyl)oxamide
CID 7424527

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide?
The IUPAC name of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide (CID 3464036) is N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide.
What is the SMILES notation for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide?
The canonical SMILES for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1OCC.
What is the InChIKey of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide?
The InChIKey is XZGLFVIBQKXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-29-19-11-10-15(12-20(19)30-4-2)22(26)23-21-17-13-31(27,28)14-18(17)24-25(21)16-8-6-5-7-9-16/h5-12H,3-4,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide?
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide has a molecular weight of 441.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide is sourced from PubChem (CID 3464036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).