N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C32H29FN2O6S — CID 90061529

IUPACN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CNC(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C32H29FN2O6S/c1-38-21-10-7-19(8-11-21)17-41-22-14-26(24-18-42-31-23(24)5-4-6-25(31)33)35-27(15-22)28(36)16-34-32(37)20-9-12-29(39-2)30(13-20)40-3/h4-15,18,28,36H,16-17H2,1-3H3,(H,34,37)
InChIKeyBAICMUVXWXVREU-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.17
Rot. Bonds11

About N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 90061529) has the molecular formula C32H29FN2O6S and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID90061529
Molecular FormulaC32H29FN2O6S
Molecular Weight588.66 g/mol
Exact Mass588.17
IUPAC NameN-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CNC(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C32H29FN2O6S/c1-38-21-10-7-19(8-11-21)17-41-22-14-26(24-18-42-31-23(24)5-4-6-25(31)33)35-27(15-22)28(36)16-34-32(37)20-9-12-29(39-2)30(13-20)40-3/h4-15,18,28,36H,16-17H2,1-3H3,(H,34,37)
InChIKeyBAICMUVXWXVREU-UHFFFAOYSA-N
XLogP6.17
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 90061529) is N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CNC(=O)c3ccc(OC)c(OC)c3)c2)cc1.
What is the InChIKey of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is BAICMUVXWXVREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O6S/c1-38-21-10-7-19(8-11-21)17-41-22-14-26(24-18-42-31-23(24)5-4-6-25(31)33)35-27(15-22)28(36)16-34-32(37)20-9-12-29(39-2)30(13-20)40-3/h4-15,18,28,36H,16-17H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 588.66 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).