N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C25H21FN2O4S — CID 90061508

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C25H21FN2O4S/c1-14-9-19(17-13-33-24-16(17)5-4-6-18(24)26)28-20(10-14)21(29)12-27-25(30)15-7-8-22(31-2)23(11-15)32-3/h4-11,13H,12H2,1-3H3,(H,27,30)
InChIKeyQYPZNGGFCAZGKT-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.04
Rot. Bonds7

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061508) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061508
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C25H21FN2O4S/c1-14-9-19(17-13-33-24-16(17)5-4-6-18(24)26)28-20(10-14)21(29)12-27-25(30)15-7-8-22(31-2)23(11-15)32-3/h4-11,13H,12H2,1-3H3,(H,27,30)
InChIKeyQYPZNGGFCAZGKT-UHFFFAOYSA-N
XLogP5.04
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061508) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cc(C)cc(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is QYPZNGGFCAZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-14-9-19(17-13-33-24-16(17)5-4-6-18(24)26)28-20(10-14)21(29)12-27-25(30)15-7-8-22(31-2)23(11-15)32-3/h4-11,13H,12H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 464.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methyl-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).