methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate

C35H33FN2O8S — CID 90061656

IUPACmethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OCCOCc3ccc(OC)cc3)c(OC)c2)c1
InChIInChI=1S/C35H33FN2O8S/c1-42-24-10-7-21(8-11-24)19-45-13-14-46-31-12-9-22(17-32(31)43-2)34(40)37-18-30(39)29-16-23(35(41)44-3)15-28(38-29)26-20-47-33-25(26)5-4-6-27(33)36/h4-12,15-17,20,30,39H,13-14,18-19H2,1-3H3,(H,37,40)
InChIKeyLJJGUUMAWYUIFV-UHFFFAOYSA-N
MW660.72 g/mol
LogP5.97
Rot. Bonds14

About methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate

methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate (PubChem CID 90061656) has the molecular formula C35H33FN2O8S and a molecular weight of 660.72 g/mol. Its IUPAC name is methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate
PubChem CID90061656
Molecular FormulaC35H33FN2O8S
Molecular Weight660.72 g/mol
Exact Mass660.19
IUPAC Namemethyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OCCOCc3ccc(OC)cc3)c(OC)c2)c1
InChIInChI=1S/C35H33FN2O8S/c1-42-24-10-7-21(8-11-24)19-45-13-14-46-31-12-9-22(17-32(31)43-2)34(40)37-18-30(39)29-16-23(35(41)44-3)15-28(38-29)26-20-47-33-25(26)5-4-6-27(33)36/h4-12,15-17,20,30,39H,13-14,18-19H2,1-3H3,(H,37,40)
InChIKeyLJJGUUMAWYUIFV-UHFFFAOYSA-N
XLogP5.97
TPSA125.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate (CID 90061656) is methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate is COC(=O)c1cc(-c2csc3c(F)cccc23)nc(C(O)CNC(=O)c2ccc(OCCOCc3ccc(OC)cc3)c(OC)c2)c1.
What is the InChIKey of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate?
The InChIKey is LJJGUUMAWYUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O8S/c1-42-24-10-7-21(8-11-24)19-45-13-14-46-31-12-9-22(17-32(31)43-2)34(40)37-18-30(39)29-16-23(35(41)44-3)15-28(38-29)26-20-47-33-25(26)5-4-6-27(33)36/h4-12,15-17,20,30,39H,13-14,18-19H2,1-3H3,(H,37,40).
What are the key properties of methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate?
methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate has a molecular weight of 660.72 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-1-benzothiophen-3-yl)-6-[1-hydroxy-2-[[3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzoyl]amino]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 90061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).