N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C27H25FN2O6S — CID 90061990

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C27H25FN2O6S/c1-15-11-20(30-24(25(15)35-3)18-14-37-26-17(18)5-4-6-19(26)28)21(32)13-29-27(33)16-7-8-22(36-10-9-31)23(12-16)34-2/h4-8,11-12,14,31H,9-10,13H2,1-3H3,(H,29,33)
InChIKeyJYBBUCWWLAYNEQ-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.41
Rot. Bonds10

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061990) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061990
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C27H25FN2O6S/c1-15-11-20(30-24(25(15)35-3)18-14-37-26-17(18)5-4-6-19(26)28)21(32)13-29-27(33)16-7-8-22(36-10-9-31)23(12-16)34-2/h4-8,11-12,14,31H,9-10,13H2,1-3H3,(H,29,33)
InChIKeyJYBBUCWWLAYNEQ-UHFFFAOYSA-N
XLogP4.41
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061990) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cc(C)c(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is JYBBUCWWLAYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-15-11-20(30-24(25(15)35-3)18-14-37-26-17(18)5-4-6-19(26)28)21(32)13-29-27(33)16-7-8-22(36-10-9-31)23(12-16)34-2/h4-8,11-12,14,31H,9-10,13H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 524.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-4-methyl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).