ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate

C21H24N2O3S2 — CID 5123570

IUPACethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3S2/c1-3-26-21(25)10-12-27-14-20(24)23-18(16-8-6-15(2)7-9-16)13-17(22-23)19-5-4-11-28-19/h4-9,11,18H,3,10,12-14H2,1-2H3
InChIKeyJTIQDAMONPTQGV-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.42
Rot. Bonds8

About ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate

ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate (PubChem CID 5123570) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate
PubChem CID5123570
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Nameethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3S2/c1-3-26-21(25)10-12-27-14-20(24)23-18(16-8-6-15(2)7-9-16)13-17(22-23)19-5-4-11-28-19/h4-9,11,18H,3,10,12-14H2,1-2H3
InChIKeyJTIQDAMONPTQGV-UHFFFAOYSA-N
XLogP4.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-thienyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl]-1-ethanone
CID 2816351
5-Oxo-5-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)pentanoic acid
CID 3722479
2-Chloro-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4437603
4-[3-(4-ethylphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 6463356
2-[[2-[3-(4-Fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester
CID 3615459
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5086194
2-((4,5-dihydrothiazol-2-yl)thio)-1-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 24892237
4-Oxo-4-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 3713131
1-(5-Phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 3828937
4-[5-(4-Methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3831575
1-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 4616073
1-ethyl-4-(2-oxo-2-(3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethyl)piperazine-2,3-dione
CID 16194906

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate (CID 5123570) is ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate is CCOC(=O)CCSCC(=O)N1N=C(c2cccs2)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JTIQDAMONPTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-3-26-21(25)10-12-27-14-20(24)23-18(16-8-6-15(2)7-9-16)13-17(22-23)19-5-4-11-28-19/h4-9,11,18H,3,10,12-14H2,1-2H3.
What are the key properties of ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate?
ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 416.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 5123570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).