1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C54H47ClF2N2O13S2 — CID 157093162

About 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 157093162) has the molecular formula C54H47ClF2N2O13S2 and a molecular weight of 1069.55 g/mol. Its IUPAC name is 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 157093162
• Molecular Formula: C54H47ClF2N2O13S2
• Molecular Weight: 1069.55 g/mol
• Exact Mass: 1068.22
• IUPAC Name: 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CC(O)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3c(Cl)sc4c(F)cccc34)n2)ccc1OCCO
• InChI: InChI=1S/C27H23ClFNO6S.C27H24FNO7S/c1-34-22-11-7-18(30-25(22)24-16-4-3-5-17(29)26(16)37-27(24)28)20(33)9-8-19(32)15-6-10-21(36-13-12-31)23(14-15)35-2;1-34-23-9-7-19(29-25(23)17-14-37-27-16(17)4-3-5-18(27)28)26(33)21(32)13-20(31)15-6-8-22(36-11-10-30)24(12-15)35-2/h3-7,10-11,14,31H,8-9,12-13H2,1-2H3;3-9,12,14,21,30,32H,10-11,13H2,1-2H3
• InChIKey: AEXCHUULOYIGBO-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 210.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.55
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 157093162) is 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CC(O)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3c(Cl)sc4c(F)cccc34)n2)ccc1OCCO.

What is the InChIKey of 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The InChIKey is AEXCHUULOYIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO6S.C27H24FNO7S/c1-34-22-11-7-18(30-25(22)24-16-4-3-5-17(29)26(16)37-27(24)28)20(33)9-8-19(32)15-6-10-21(36-13-12-31)23(14-15)35-2;1-34-23-9-7-19(29-25(23)17-14-37-27-16(17)4-3-5-18(27)28)26(33)21(32)13-20(31)15-6-8-22(36-11-10-30)24(12-15)35-2/h3-7,10-11,14,31H,8-9,12-13H2,1-2H3;3-9,12,14,21,30,32H,10-11,13H2,1-2H3.

What are the key properties of 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 1069.55 g/mol, XLogP of 10.30, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxy-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 157093162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).