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

C39H41N3O4S — CID 10651810

IUPAC[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C39H41N3O4S/c1-44-34-23-29(11-12-31(34)26-42-19-7-8-20-42)38(43)37-33-15-14-32(46-27-28-9-3-2-4-10-28)24-35(33)47-39(37)30-13-16-36(40-25-30)45-22-21-41-17-5-6-18-41/h2-4,9-16,23-25H,5-8,17-22,26-27H2,1H3
InChIKeyXIQJVIAKLWJHRB-UHFFFAOYSA-N
MW647.84 g/mol
LogP7.85
Rot. Bonds13

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

[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (PubChem CID 10651810) has the molecular formula C39H41N3O4S and a molecular weight of 647.84 g/mol. Its IUPAC name is [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
PubChem CID10651810
Molecular FormulaC39H41N3O4S
Molecular Weight647.84 g/mol
Exact Mass647.28
IUPAC Name[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C39H41N3O4S/c1-44-34-23-29(11-12-31(34)26-42-19-7-8-20-42)38(43)37-33-15-14-32(46-27-28-9-3-2-4-10-28)24-35(33)47-39(37)30-13-16-36(40-25-30)45-22-21-41-17-5-6-18-41/h2-4,9-16,23-25H,5-8,17-22,26-27H2,1H3
InChIKeyXIQJVIAKLWJHRB-UHFFFAOYSA-N
XLogP7.85
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The IUPAC name of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone (CID 10651810) is [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is COc1cc(C(=O)c2c(-c3ccc(OCCN4CCCC4)nc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1.
What is the InChIKey of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
The InChIKey is XIQJVIAKLWJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O4S/c1-44-34-23-29(11-12-31(34)26-42-19-7-8-20-42)38(43)37-33-15-14-32(46-27-28-9-3-2-4-10-28)24-35(33)47-39(37)30-13-16-36(40-25-30)45-22-21-41-17-5-6-18-41/h2-4,9-16,23-25H,5-8,17-22,26-27H2,1H3.
What are the key properties of [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone?
[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone has a molecular weight of 647.84 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 10651810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).