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

C25H20FN3O5S — CID 90061612

IUPAC4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H20FN3O5S/c1-33-22-10-14(8-9-21(22)34-12-23(27)31)25(32)28-11-20(30)19-7-3-6-18(29-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13H,11-12H2,1H3,(H2,27,31)(H,28,32)
InChIKeyPDVXQQBHYVQAAD-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.59
Rot. Bonds9

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

4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 90061612) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID90061612
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC Name4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H20FN3O5S/c1-33-22-10-14(8-9-21(22)34-12-23(27)31)25(32)28-11-20(30)19-7-3-6-18(29-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13H,11-12H2,1H3,(H2,27,31)(H,28,32)
InChIKeyPDVXQQBHYVQAAD-UHFFFAOYSA-N
XLogP3.59
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (CID 90061612) is 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is PDVXQQBHYVQAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5S/c1-33-22-10-14(8-9-21(22)34-12-23(27)31)25(32)28-11-20(30)19-7-3-6-18(29-19)16-13-35-24-15(16)4-2-5-17(24)26/h2-10,13H,11-12H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 493.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 90061612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).