[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate

C21H18N2O3S — CID 8666458

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-14-16-9-5-6-10-18(16)27-20(14)21(25)26-13-19(24)23-12-11-17(22-23)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyKZDDGCSOMGIINM-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.00
Rot. Bonds4

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666458) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666458
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-14-16-9-5-6-10-18(16)27-20(14)21(25)26-13-19(24)23-12-11-17(22-23)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyKZDDGCSOMGIINM-UHFFFAOYSA-N
XLogP4.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146966
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7568609
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
CID 7506487
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(trifluoromethoxy)benzoate
CID 7373550
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844659
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-thiophen-2-ylacetate
CID 7799391
2-(2,4-dimethylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134036179

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666458) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc2ccccc12.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is KZDDGCSOMGIINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-14-16-9-5-6-10-18(16)27-20(14)21(25)26-13-19(24)23-12-11-17(22-23)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).