N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide

C22H31N3O6S — CID 3284733

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc(OCC)c1OCC
InChIInChI=1S/C22H31N3O6S/c1-7-29-17-10-14(11-18(30-8-2)19(17)31-9-3)21(26)23-20-15-12-32(27,28)13-16(15)24-25(20)22(4,5)6/h10-11H,7-9,12-13H2,1-6H3,(H,23,26)
InChIKeyJMIMAVJVQAABGZ-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.51
Rot. Bonds8

About N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide (PubChem CID 3284733) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide
PubChem CID3284733
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc(OCC)c1OCC
InChIInChI=1S/C22H31N3O6S/c1-7-29-17-10-14(11-18(30-8-2)19(17)31-9-3)21(26)23-20-15-12-32(27,28)13-16(15)24-25(20)22(4,5)6/h10-11H,7-9,12-13H2,1-6H3,(H,23,26)
InChIKeyJMIMAVJVQAABGZ-UHFFFAOYSA-N
XLogP3.51
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-ethoxyphenoxy)acetamide
CID 7484613
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-fluorobenzamide
CID 3634271
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-diethoxybenzamide
CID 3464036
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-ethoxybenzamide
CID 2160239
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 40868925
3,4,5-triethoxy-N-(3-hydroxy-2-pyridinyl)benzamide
CID 18109391
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
4-butoxy-N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863897
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 55726082
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide
CID 2160514
N-(5-amino-2-methylphenyl)-3,4,5-triethoxybenzamide;hydrochloride
CID 120569013
N-(5-amino-2-methoxyphenyl)-3,4,5-triethoxybenzamide
CID 16774665

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide (CID 3284733) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc(OCC)c1OCC.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide?
The InChIKey is JMIMAVJVQAABGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-7-29-17-10-14(11-18(30-8-2)19(17)31-9-3)21(26)23-20-15-12-32(27,28)13-16(15)24-25(20)22(4,5)6/h10-11H,7-9,12-13H2,1-6H3,(H,23,26).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide has a molecular weight of 465.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3284733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).