1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

C84H80F3N3O18S3 — CID 161400318

About 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (PubChem CID 161400318) has the molecular formula C84H80F3N3O18S3 and a molecular weight of 1572.76 g/mol. Its IUPAC name is 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
• PubChem CID: 161400318
• Molecular Formula: C84H80F3N3O18S3
• Molecular Weight: 1572.76 g/mol
• Exact Mass: 1571.46
• IUPAC Name: 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
• SMILES: CCCOc1ccc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2OCOC)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2nccc(-c3csc4c(F)cccc34)c2OCOC)cc1OC.COc1cc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO
• InChI: InChI=1S/C29H30FNO6S.C29H28FNO6S.C26H22FNO6S/c2*1-4-14-36-25-11-8-18(15-26(25)35-3)23(32)9-10-24(33)27-28(37-17-34-2)19(12-13-31-27)21-16-38-29-20(21)6-5-7-22(29)30;1-33-23-13-15(5-8-22(23)34-12-11-29)20(30)6-7-21(31)24-25(32)16(9-10-28-24)18-14-35-26-17(18)3-2-4-19(26)27/h5-8,11-13,15-16,24,33H,4,9-10,14,17H2,1-3H3;5-8,11-13,15-16H,4,9-10,14,17H2,1-3H3;2-5,8-10,13-14,29,32H,6-7,11-12H2,1H3
• InChIKey: VUDPAGSCVWZYPY-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 277.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.76
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (CID 161400318) is 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione.

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

The canonical SMILES for 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2OCOC)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2nccc(-c3csc4c(F)cccc34)c2OCOC)cc1OC.COc1cc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO.

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

The InChIKey is VUDPAGSCVWZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S.C29H28FNO6S.C26H22FNO6S/c2*1-4-14-36-25-11-8-18(15-26(25)35-3)23(32)9-10-24(33)27-28(37-17-34-2)19(12-13-31-27)21-16-38-29-20(21)6-5-7-22(29)30;1-33-23-13-15(5-8-22(23)34-12-11-29)20(30)6-7-21(31)24-25(32)16(9-10-28-24)18-14-35-26-17(18)3-2-4-19(26)27/h5-8,11-13,15-16,24,33H,4,9-10,14,17H2,1-3H3;5-8,11-13,15-16H,4,9-10,14,17H2,1-3H3;2-5,8-10,13-14,29,32H,6-7,11-12H2,1H3.

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

1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione has a molecular weight of 1572.76 g/mol, XLogP of 18.34, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;4-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-hydroxy-1-(3-methoxy-4-propoxyphenyl)butan-1-one;1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 161400318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).