2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C23H20N4O5S2 — CID 40898138

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)o2)c(OC)c1
InChIInChI=1S/C23H20N4O5S2/c1-29-14-7-8-15(19(11-14)30-2)22-24-25-23(32-22)34-13-21(28)27-17(18-5-3-9-31-18)12-16(26-27)20-6-4-10-33-20/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyACMJUOXJMINWFZ-KRWDZBQOSA-N
MW496.57 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40898138) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40898138
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)o2)c(OC)c1
InChIInChI=1S/C23H20N4O5S2/c1-29-14-7-8-15(19(11-14)30-2)22-24-25-23(32-22)34-13-21(28)27-17(18-5-3-9-31-18)12-16(26-27)20-6-4-10-33-20/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
InChIKeyACMJUOXJMINWFZ-KRWDZBQOSA-N
XLogP4.88
TPSA103.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 98409278
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41216908
1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 40860933
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523440
[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(3-methoxyphenyl)methanone
CID 7186195
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16525280
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 26450734
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25482521
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 40898138) is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)o2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ACMJUOXJMINWFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c1-29-14-7-8-15(19(11-14)30-2)22-24-25-23(32-22)34-13-21(28)27-17(18-5-3-9-31-18)12-16(26-27)20-6-4-10-33-20/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 496.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40898138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).