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

C25H21FN2O6S — CID 90062190

IUPACN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO
InChIInChI=1S/C25H21FN2O6S/c1-33-21-11-14(5-6-20(21)34-10-9-29)25(32)28-12-19(30)22-23(31)15(7-8-27-22)17-13-35-24-16(17)3-2-4-18(24)26/h2-8,11,13,29,31H,9-10,12H2,1H3,(H,28,32)
InChIKeyKEYQPNUUDJVZCD-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.80
Rot. Bonds9

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

N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90062190) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90062190
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC NameN-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO
InChIInChI=1S/C25H21FN2O6S/c1-33-21-11-14(5-6-20(21)34-10-9-29)25(32)28-12-19(30)22-23(31)15(7-8-27-22)17-13-35-24-16(17)3-2-4-18(24)26/h2-8,11,13,29,31H,9-10,12H2,1H3,(H,28,32)
InChIKeyKEYQPNUUDJVZCD-UHFFFAOYSA-N
XLogP3.80
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90062190) is N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2nccc(-c3csc4c(F)cccc34)c2O)ccc1OCCO.
What is the InChIKey of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is KEYQPNUUDJVZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-33-21-11-14(5-6-20(21)34-10-9-29)25(32)28-12-19(30)22-23(31)15(7-8-27-22)17-13-35-24-16(17)3-2-4-18(24)26/h2-8,11,13,29,31H,9-10,12H2,1H3,(H,28,32).
What are the key properties of N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 496.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-3-hydroxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).