ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate

C32H36F4N2O7S — CID 144580169

About ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate

ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 144580169) has the molecular formula C32H36F4N2O7S and a molecular weight of 668.71 g/mol. Its IUPAC name is ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 144580169
• Molecular Formula: C32H36F4N2O7S
• Molecular Weight: 668.71 g/mol
• Exact Mass: 668.22
• IUPAC Name: ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate
• SMILES: CC.CC.COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCOC(=O)C(F)(F)F
• InChI: InChI=1S/C28H24F4N2O7S.2C2H6/c1-38-22-9-7-19(34-24(22)17-14-42-25-16(17)4-3-5-18(25)29)20(35)13-33-26(36)15-6-8-21(23(12-15)39-2)40-10-11-41-27(37)28(30,31)32;2*1-2/h3-9,12,14,20,35H,10-11,13H2,1-2H3,(H,33,36);2*1-2H3
• InChIKey: LWYXISPTJHOUPS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate (CID 144580169) is ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate is CC.CC.COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCOC(=O)C(F)(F)F.

What is the InChIKey of ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate?

The InChIKey is LWYXISPTJHOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O7S.2C2H6/c1-38-22-9-7-19(34-24(22)17-14-42-25-16(17)4-3-5-18(25)29)20(35)13-33-26(36)15-6-8-21(23(12-15)39-2)40-10-11-41-27(37)28(30,31)32;2*1-2/h3-9,12,14,20,35H,10-11,13H2,1-2H3,(H,33,36);2*1-2H3.

What are the key properties of ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate?

ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 668.71 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-[[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]carbamoyl]-2-methoxyphenoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 144580169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).