N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide

C41H39BF2N2O9S2 — CID 123417203

IUPACN-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCOCCC1(C)COB(c2csc3c(F)cccc23)OC1
InChIInChI=1S/C41H39BF2N2O9S2/c1-41(22-54-42(55-23-41)28-21-57-39-26(28)7-5-9-30(39)44)14-15-52-16-17-53-33-12-10-24(18-35(33)51-3)40(49)46-32(19-47)37(48)31-11-13-34(50-2)36(45-31)27-20-56-38-25(27)6-4-8-29(38)43/h4-13,18,20-21,32,47H,14-17,19,22-23H2,1-3H3,(H,46,49)
InChIKeyZWIGIZYILYTPME-UHFFFAOYSA-N
MW816.71 g/mol
LogP6.68
Rot. Bonds16

About N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide

N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide (PubChem CID 123417203) has the molecular formula C41H39BF2N2O9S2 and a molecular weight of 816.71 g/mol. Its IUPAC name is N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide
PubChem CID123417203
Molecular FormulaC41H39BF2N2O9S2
Molecular Weight816.71 g/mol
Exact Mass816.22
IUPAC NameN-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCOCCC1(C)COB(c2csc3c(F)cccc23)OC1
InChIInChI=1S/C41H39BF2N2O9S2/c1-41(22-54-42(55-23-41)28-21-57-39-26(28)7-5-9-30(39)44)14-15-52-16-17-53-33-12-10-24(18-35(33)51-3)40(49)46-32(19-47)37(48)31-11-13-34(50-2)36(45-31)27-20-56-38-25(27)6-4-8-29(38)43/h4-13,18,20-21,32,47H,14-17,19,22-23H2,1-3H3,(H,46,49)
InChIKeyZWIGIZYILYTPME-UHFFFAOYSA-N
XLogP6.68
TPSA134.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide?
The IUPAC name of N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide (CID 123417203) is N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide?
The canonical SMILES for N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide is COc1cc(C(=O)NC(CO)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCOCCC1(C)COB(c2csc3c(F)cccc23)OC1.
What is the InChIKey of N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide?
The InChIKey is ZWIGIZYILYTPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BF2N2O9S2/c1-41(22-54-42(55-23-41)28-21-57-39-26(28)7-5-9-30(39)44)14-15-52-16-17-53-33-12-10-24(18-35(33)51-3)40(49)46-32(19-47)37(48)31-11-13-34(50-2)36(45-31)27-20-56-38-25(27)6-4-8-29(38)43/h4-13,18,20-21,32,47H,14-17,19,22-23H2,1-3H3,(H,46,49).
What are the key properties of N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide?
N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide has a molecular weight of 816.71 g/mol, XLogP of 6.68, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-[2-[2-[2-(7-fluoro-1-benzothiophen-3-yl)-5-methyl-1,3,2-dioxaborinan-5-yl]ethoxy]ethoxy]-3-methoxybenzamide is sourced from PubChem (CID 123417203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).