[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C26H23N3O4S — CID 16512723

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N3O4S/c1-16-23(25(31)29(28(16)2)19-9-4-3-5-10-19)27-22(30)15-33-26(32)21-14-18-13-12-17-8-6-7-11-20(17)24(18)34-21/h3-11,14H,12-13,15H2,1-2H3,(H,27,30)
InChIKeyAFVIEGIAAMEIBI-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.11
Rot. Bonds5

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 16512723) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID16512723
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H23N3O4S/c1-16-23(25(31)29(28(16)2)19-9-4-3-5-10-19)27-22(30)15-33-26(32)21-14-18-13-12-17-8-6-7-11-20(17)24(18)34-21/h3-11,14H,12-13,15H2,1-2H3,(H,27,30)
InChIKeyAFVIEGIAAMEIBI-UHFFFAOYSA-N
XLogP4.11
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3651355
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515841
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8902745
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512729
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 16528098
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4842648
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7765561

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 16512723) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is Cc1c(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is AFVIEGIAAMEIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-16-23(25(31)29(28(16)2)19-9-4-3-5-10-19)27-22(30)15-33-26(32)21-14-18-13-12-17-8-6-7-11-20(17)24(18)34-21/h3-11,14H,12-13,15H2,1-2H3,(H,27,30).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 16512723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).