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

C32H35N3O3S — CID 10768837

IUPAC[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)nc2)sc2ccccc12
InChIInChI=1S/C32H35N3O3S/c36-31(24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34)30-27-7-1-2-8-28(27)39-32(30)25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35/h1-2,7-14,23H,3-6,15-22H2
InChIKeyZNYDDOLPVCQTEB-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.14
Rot. Bonds11

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

[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (PubChem CID 10768837) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
PubChem CID10768837
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)nc2)sc2ccccc12
InChIInChI=1S/C32H35N3O3S/c36-31(24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34)30-27-7-1-2-8-28(27)39-32(30)25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35/h1-2,7-14,23H,3-6,15-22H2
InChIKeyZNYDDOLPVCQTEB-UHFFFAOYSA-N
XLogP6.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (CID 10768837) is [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)nc2)sc2ccccc12.
What is the InChIKey of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is ZNYDDOLPVCQTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c36-31(24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34)30-27-7-1-2-8-28(27)39-32(30)25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35/h1-2,7-14,23H,3-6,15-22H2.
What are the key properties of [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 541.72 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 10768837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).