[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C21H21N3O4S — CID 3651355

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O4S/c1-13-19(20(26)24(23(13)2)15-8-4-3-5-9-15)22-18(25)12-28-21(27)17-11-14-7-6-10-16(14)29-17/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,22,25)
InChIKeyDMSWBHRUEGVECV-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.83
Rot. Bonds5

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 3651355) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID3651355
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O4S/c1-13-19(20(26)24(23(13)2)15-8-4-3-5-9-15)22-18(25)12-28-21(27)17-11-14-7-6-10-16(14)29-17/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,22,25)
InChIKeyDMSWBHRUEGVECV-UHFFFAOYSA-N
XLogP2.83
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512723
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4844074
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3900198
[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-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 3651355) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is Cc1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is DMSWBHRUEGVECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-19(20(26)24(23(13)2)15-8-4-3-5-9-15)22-18(25)12-28-21(27)17-11-14-7-6-10-16(14)29-17/h3-5,8-9,11H,6-7,10,12H2,1-2H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.83, 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] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 3651355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).