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

C26H24FN3O5S — CID 90061516

IUPAC4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)CNC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C26H24FN3O5S/c1-33-16-11-20(18-14-36-25-17(18)4-3-5-19(25)27)30-21(12-16)22(31)13-29-26(32)15-6-7-23(35-9-8-28)24(10-15)34-2/h3-7,10-12,14H,8-9,13,28H2,1-2H3,(H,29,32)
InChIKeyWSZVSPQMRJFUSP-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.07
Rot. Bonds10

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

4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 90061516) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID90061516
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)CNC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1
InChIInChI=1S/C26H24FN3O5S/c1-33-16-11-20(18-14-36-25-17(18)4-3-5-19(25)27)30-21(12-16)22(31)13-29-26(32)15-6-7-23(35-9-8-28)24(10-15)34-2/h3-7,10-12,14H,8-9,13,28H2,1-2H3,(H,29,32)
InChIKeyWSZVSPQMRJFUSP-UHFFFAOYSA-N
XLogP4.07
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide (CID 90061516) is 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is COc1cc(C(=O)CNC(=O)c2ccc(OCCN)c(OC)c2)nc(-c2csc3c(F)cccc23)c1.
What is the InChIKey of 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is WSZVSPQMRJFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-33-16-11-20(18-14-36-25-17(18)4-3-5-19(25)27)30-21(12-16)22(31)13-29-26(32)15-6-7-23(35-9-8-28)24(10-15)34-2/h3-7,10-12,14H,8-9,13,28H2,1-2H3,(H,29,32).
What are the key properties of 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide?
4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 509.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-methoxy-2-pyridinyl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 90061516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).