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

C28H27FN2O5S — CID 90061596

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C(C)C)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H27FN2O5S/c1-16(2)18-11-22(20-15-37-27-19(20)5-4-6-21(27)29)31-23(12-18)24(33)14-30-28(34)17-7-8-25(36-10-9-32)26(13-17)35-3/h4-8,11-13,15-16,32H,9-10,14H2,1-3H3,(H,30,34)
InChIKeyLDDSBIFLOXHULC-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.22
Rot. Bonds10

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061596) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061596
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C(C)C)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C28H27FN2O5S/c1-16(2)18-11-22(20-15-37-27-19(20)5-4-6-21(27)29)31-23(12-18)24(33)14-30-28(34)17-7-8-25(36-10-9-32)26(13-17)35-3/h4-8,11-13,15-16,32H,9-10,14H2,1-3H3,(H,30,34)
InChIKeyLDDSBIFLOXHULC-UHFFFAOYSA-N
XLogP5.22
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061596) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cc(C(C)C)cc(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is LDDSBIFLOXHULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-16(2)18-11-22(20-15-37-27-19(20)5-4-6-21(27)29)31-23(12-18)24(33)14-30-28(34)17-7-8-25(36-10-9-32)26(13-17)35-3/h4-8,11-13,15-16,32H,9-10,14H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 522.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 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)-4-propan-2-yl-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).