ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

C20H22N2O4S — CID 8604632

IUPACethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H22N2O4S/c1-3-25-20(24)13-27-12-19(23)22-17(18-5-4-10-26-18)11-16(21-22)15-8-6-14(2)7-9-15/h4-10,17H,3,11-13H2,1-2H3/t17-/m1/s1
InChIKeyQOKSRRHDKBKEIP-QGZVFWFLSA-N
MW386.47 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 8604632) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
PubChem CID8604632
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C20H22N2O4S/c1-3-25-20(24)13-27-12-19(23)22-17(18-5-4-10-26-18)11-16(21-22)15-8-6-14(2)7-9-15/h4-10,17H,3,11-13H2,1-2H3/t17-/m1/s1
InChIKeyQOKSRRHDKBKEIP-QGZVFWFLSA-N
XLogP3.56
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78761682
ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 42987347
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7845250
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17390736
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 7365463
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 43015629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (CID 8604632) is ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is QOKSRRHDKBKEIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-25-20(24)13-27-12-19(23)22-17(18-5-4-10-26-18)11-16(21-22)15-8-6-14(2)7-9-15/h4-10,17H,3,11-13H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 386.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8604632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).