About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3920109) has the molecular formula C24H16Cl2N2O4S
and a molecular weight of 499.38 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate |
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| PubChem CID | 3920109 |
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| Molecular Formula | C24H16Cl2N2O4S |
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| Molecular Weight | 499.38 g/mol |
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| Exact Mass | 498.02 |
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| IUPAC Name | [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate |
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| SMILES | O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1sc2ccccc2c1Cl |
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| InChI | InChI=1S/C24H16Cl2N2O4S/c25-15-9-7-14(8-10-15)17-12-18(19-5-3-11-31-19)28(27-17)21(29)13-32-24(30)23-22(26)16-4-1-2-6-20(16)33-23/h1-11,18H,12-13H2 |
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| InChIKey | MMTKQSDSPUVJIE-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 72.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.38 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3920109) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is MMTKQSDSPUVJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O4S/c25-15-9-7-14(8-10-15)17-12-18(19-5-3-11-31-19)28(27-17)21(29)13-32-24(30)23-22(26)16-4-1-2-6-20(16)33-23/h1-11,18H,12-13H2.
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 499.38 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3920109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).