1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C21H21N3O3S2 — CID 22519996

IUPAC1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCSc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H21N3O3S2/c1-24-20-16-5-3-4-6-18(16)29(26,27)13-17(20)19(23-24)21(25)22-12-11-14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyUCLZUXCVCCPBOI-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.07
Rot. Bonds5

About 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519996) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519996
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCSc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H21N3O3S2/c1-24-20-16-5-3-4-6-18(16)29(26,27)13-17(20)19(23-24)21(25)22-12-11-14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyUCLZUXCVCCPBOI-UHFFFAOYSA-N
XLogP3.07
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017730
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
1-{1-Methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carbonyl}-4-phenylpiperazine
CID 16017072
N-[(4-Fluorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017074
N-butyl-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017082
N-[(3-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017163
N-[(2-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017169
N-Benzyl-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017202
3-{[4-(2-fluorophenyl)piperazino]carbonyl}-1-methyl-1,4-dihydro-5H-5lambda~6~-thiochromeno[4,3-c]pyrazole-5,5-dione
CID 16017736
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519996) is 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CSc1ccc(CCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1.
What is the InChIKey of 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is UCLZUXCVCCPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-24-20-16-5-3-4-6-18(16)29(26,27)13-17(20)19(23-24)21(25)22-12-11-14-7-9-15(28-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).