About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 4237513) has the molecular formula C28H23ClN2O5S
and a molecular weight of 535.02 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
Molecular Properties
| Compound Name | [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate |
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| PubChem CID | 4237513 |
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| Molecular Formula | C28H23ClN2O5S |
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| Molecular Weight | 535.02 g/mol |
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| Exact Mass | 534.10 |
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| IUPAC Name | [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate |
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| SMILES | COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sc3cc(OC)ccc3c2Cl)cc1 |
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| InChI | InChI=1S/C28H23ClN2O5S/c1-34-19-10-8-18(9-11-19)23-15-22(17-6-4-3-5-7-17)30-31(23)25(32)16-36-28(33)27-26(29)21-13-12-20(35-2)14-24(21)37-27/h3-14,23H,15-16H2,1-2H3 |
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| InChIKey | NCMABVKPVDXBLK-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 77.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.02 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 4237513) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2sc3cc(OC)ccc3c2Cl)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is NCMABVKPVDXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c1-34-19-10-8-18(9-11-19)23-15-22(17-6-4-3-5-7-17)30-31(23)25(32)16-36-28(33)27-26(29)21-13-12-20(35-2)14-24(21)37-27/h3-14,23H,15-16H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 535.02 g/mol, XLogP of 6.11, 7 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-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4237513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).