[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone

C27H26N2O3S — CID 10766312

IUPAC[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)nc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-31-21-11-8-19(9-12-21)27-25(22-6-2-3-7-23(22)33-27)26(30)20-10-13-24(28-18-20)32-17-16-29-14-4-5-15-29/h2-3,6-13,18H,4-5,14-17H2,1H3
InChIKeyIXWALOALHGEUKM-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.68
Rot. Bonds8

About [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone

[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (PubChem CID 10766312) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
PubChem CID10766312
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)nc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-31-21-11-8-19(9-12-21)27-25(22-6-2-3-7-23(22)33-27)26(30)20-10-13-24(28-18-20)32-17-16-29-14-4-5-15-29/h2-3,6-13,18H,4-5,14-17H2,1H3
InChIKeyIXWALOALHGEUKM-UHFFFAOYSA-N
XLogP5.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (CID 10766312) is [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is COc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCC3)nc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The InChIKey is IXWALOALHGEUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-31-21-11-8-19(9-12-21)27-25(22-6-2-3-7-23(22)33-27)26(30)20-10-13-24(28-18-20)32-17-16-29-14-4-5-15-29/h2-3,6-13,18H,4-5,14-17H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone has a molecular weight of 458.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 10766312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).