[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate

C21H23N3O2S4 — CID 45356677

IUPAC[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1
InChIInChI=1S/C21H23N3O2S4/c1-26-16-6-4-15(5-7-16)18-13-17(19-3-2-10-29-19)22-24(18)20(25)14-30-21(27)23-8-11-28-12-9-23/h2-7,10,18H,8-9,11-14H2,1H3
InChIKeyBXTPCWNHSIBVNN-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.50
Rot. Bonds5

About [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate

[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate (PubChem CID 45356677) has the molecular formula C21H23N3O2S4 and a molecular weight of 477.70 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
PubChem CID45356677
Molecular FormulaC21H23N3O2S4
Molecular Weight477.70 g/mol
Exact Mass477.07
IUPAC Name[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1
InChIInChI=1S/C21H23N3O2S4/c1-26-16-6-4-15(5-7-16)18-13-17(19-3-2-10-29-19)22-24(18)20(25)14-30-21(27)23-8-11-28-12-9-23/h2-7,10,18H,8-9,11-14H2,1H3
InChIKeyBXTPCWNHSIBVNN-UHFFFAOYSA-N
XLogP4.50
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 5270937
[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 92965992
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
CID 94036555
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060633
2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509641

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate (CID 45356677) is [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCSCC2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate?
The InChIKey is BXTPCWNHSIBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S4/c1-26-16-6-4-15(5-7-16)18-13-17(19-3-2-10-29-19)22-24(18)20(25)14-30-21(27)23-8-11-28-12-9-23/h2-7,10,18H,8-9,11-14H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate?
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate has a molecular weight of 477.70 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate is sourced from PubChem (CID 45356677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).