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

C26H22F2N2O5S — CID 90061894

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF
InChIInChI=1S/C26H22F2N2O5S/c1-33-22-9-7-19(30-24(22)17-14-36-25-16(17)4-3-5-18(25)28)20(31)13-29-26(32)15-6-8-21(35-11-10-27)23(12-15)34-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,32)
InChIKeyKKQSOSQSXHVPGI-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.08
Rot. Bonds10

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

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (PubChem CID 90061894) has the molecular formula C26H22F2N2O5S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
PubChem CID90061894
Molecular FormulaC26H22F2N2O5S
Molecular Weight512.53 g/mol
Exact Mass512.12
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF
InChIInChI=1S/C26H22F2N2O5S/c1-33-22-9-7-19(30-24(22)17-14-36-25-16(17)4-3-5-18(25)28)20(31)13-29-26(32)15-6-8-21(35-11-10-27)23(12-15)34-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,32)
InChIKeyKKQSOSQSXHVPGI-UHFFFAOYSA-N
XLogP5.08
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
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)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (CID 90061894) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCF.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The InChIKey is KKQSOSQSXHVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O5S/c1-33-22-9-7-19(30-24(22)17-14-36-25-16(17)4-3-5-18(25)28)20(31)13-29-26(32)15-6-8-21(35-11-10-27)23(12-15)34-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide has a molecular weight of 512.53 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 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)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).