4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
C83H79BrF3N3O12S3 — CID 157121103
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
SMILESCCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1
InChIInChI=1S/C28H28FNO4S.C28H26FNO4S.C27H25BrFNO4S/c2*1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29;1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h6-9,12-15,24,32H,5,10-11H2,1-4H3;6-9,12-15H,5,10-11H2,1-4H3;5-8,11-14,22,32H,4,9-10H2,1-3H3
InChIKeyAHZDXQPAHSAOMJ-UHFFFAOYSA-N
MW1543.65 g/mol
LogP20.66
Rot. Bonds27
About 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one
4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 157121103) has the molecular formula C83H79BrF3N3O12S3 and a molecular weight of 1543.65 g/mol. Its IUPAC name is 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one.
Molecular Properties
| Compound Name | 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one |
|---|---|
| PubChem CID | 157121103 |
| Molecular Formula | C83H79BrF3N3O12S3 |
| Molecular Weight | 1543.65 g/mol |
| Exact Mass | 1541.40 |
| IUPAC Name | 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one |
| SMILES | CCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1 |
| InChI | InChI=1S/C28H28FNO4S.C28H26FNO4S.C27H25BrFNO4S/c2*1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29;1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h6-9,12-15,24,32H,5,10-11H2,1-4H3;6-9,12-15H,5,10-11H2,1-4H3;5-8,11-14,22,32H,4,9-10H2,1-3H3 |
| InChIKey | AHZDXQPAHSAOMJ-UHFFFAOYSA-N |
| XLogP | 20.66 |
| TPSA | 202.79 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1543.65 |
| LogP ≤ 5 | 20.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The IUPAC name of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one (CID 157121103) is 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The canonical SMILES for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one is CCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(-c2c(C)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.CCc1cc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc(-c2c(C)sc3c(F)cccc23)c1.
What is the InChIKey of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
The InChIKey is AHZDXQPAHSAOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4S.C28H26FNO4S.C27H25BrFNO4S/c2*1-5-17-13-21(24(32)11-10-23(31)18-9-12-25(33-3)26(15-18)34-4)30-22(14-17)27-16(2)35-28-19(27)7-6-8-20(28)29;1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h6-9,12-15,24,32H,5,10-11H2,1-4H3;6-9,12-15H,5,10-11H2,1-4H3;5-8,11-14,22,32H,4,9-10H2,1-3H3.
What are the key properties of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one?
4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 1543.65 g/mol, XLogP of 20.66, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[4-ethyl-6-(7-fluoro-2-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 157121103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157121103 — identifiers, structure, computed properties (public domain)
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