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

C25H21N3O3S — CID 4844074

IUPAC[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-24(16-31-25(30)22-14-18-10-7-13-21(18)32-22)26-23-15-20(17-8-3-1-4-9-17)27-28(23)19-11-5-2-6-12-19/h1-6,8-9,11-12,14-15H,7,10,13,16H2,(H,26,29)
InChIKeyYCIJAVKVHLCBLS-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.89
Rot. Bonds6

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

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4844074) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4844074
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-24(16-31-25(30)22-14-18-10-7-13-21(18)32-22)26-23-15-20(17-8-3-1-4-9-17)27-28(23)19-11-5-2-6-12-19/h1-6,8-9,11-12,14-15H,7,10,13,16H2,(H,26,29)
InChIKeyYCIJAVKVHLCBLS-UHFFFAOYSA-N
XLogP4.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727925
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[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-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7158864
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623477
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238966

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4844074) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCC2)Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is YCIJAVKVHLCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-24(16-31-25(30)22-14-18-10-7-13-21(18)32-22)26-23-15-20(17-8-3-1-4-9-17)27-28(23)19-11-5-2-6-12-19/h1-6,8-9,11-12,14-15H,7,10,13,16H2,(H,26,29).
What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4844074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).