N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide

C26H25FN2O5S — CID 90061531

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCO
InChIInChI=1S/C26H25FN2O5S/c1-33-24-13-16(9-10-23(24)34-12-4-11-30)26(32)28-14-22(31)21-8-3-7-20(29-21)18-15-35-25-17(18)5-2-6-19(25)27/h2-3,5-10,13,15,22,30-31H,4,11-12,14H2,1H3,(H,28,32)
InChIKeyMBNWIAYGSJVFRI-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.34
Rot. Bonds10

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 90061531) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
PubChem CID90061531
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCO
InChIInChI=1S/C26H25FN2O5S/c1-33-24-13-16(9-10-23(24)34-12-4-11-30)26(32)28-14-22(31)21-8-3-7-20(29-21)18-15-35-25-17(18)5-2-6-19(25)27/h2-3,5-10,13,15,22,30-31H,4,11-12,14H2,1H3,(H,28,32)
InChIKeyMBNWIAYGSJVFRI-UHFFFAOYSA-N
XLogP4.34
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide (CID 90061531) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is MBNWIAYGSJVFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-33-24-13-16(9-10-23(24)34-12-4-11-30)26(32)28-14-22(31)21-8-3-7-20(29-21)18-15-35-25-17(18)5-2-6-19(25)27/h2-3,5-10,13,15,22,30-31H,4,11-12,14H2,1H3,(H,28,32).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide has a molecular weight of 496.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-hydroxyethyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).