1-[4-(7-fluoro-1-benzothiophen-3-yl)-3-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione

C29H28FNO6S — CID 161400320

About 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-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (PubChem CID 161400320) has the molecular formula C29H28FNO6S and a molecular weight of 537.61 g/mol. Its IUPAC name is 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-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione
• PubChem CID: 161400320
• Molecular Formula: C29H28FNO6S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.16
• IUPAC Name: 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
• InChI: InChI=1S/C29H28FNO6S/c1-4-14-36-25-11-8-18(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/h5-8,11-13,15-16H,4,9-10,14,17H2,1-3H3
• InChIKey: MYSLIPOBCPSNTH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(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-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione (CID 161400320) is 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-(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-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)c2nccc(-c3csc4c(F)cccc34)c2OCOC)cc1OC.

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

The InChIKey is MYSLIPOBCPSNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO6S/c1-4-14-36-25-11-8-18(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/h5-8,11-13,15-16H,4,9-10,14,17H2,1-3H3.

What are the key properties of 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-(methoxymethoxy)-2-pyridinyl]-4-(3-methoxy-4-propoxyphenyl)butane-1,4-dione has a molecular weight of 537.61 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 161400320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).