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

C32H35N3O3S — CID 5738

IUPAC[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
InChIKeyZWXFJUPNUWRODU-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.14
Rot. Bonds11

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

[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (PubChem CID 5738) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
PubChem CID5738
Molecular FormulaC32H35N3O3S
Molecular Weight541.72 g/mol
Exact Mass541.24
IUPAC Name[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12
InChIInChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
InChIKeyZWXFJUPNUWRODU-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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Related Compounds

3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 1634
{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 3619432
{1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043397
(6-Hydroxy-2-pyridin-4-yl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 135515215
2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-3-[6-(2-pyrrolidin-1-yl-ethoxy)-pyridin-3-ylmethyl]-benzo[b]thiophen-6-ol
CID 11757135
1-[2-(2-Fluorophenoxy)ethyl]indol-3-yl 2-thienyl ketone
CID 1290594
[4-(2-Pyrrolidin-1-ylethoxy)phenyl]-[2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]methanone
CID 10768837
[1-(2-phenoxyethyl)-1H-indol-3-yl](thiophen-2-yl)methanone
CID 965825
[2-(4-Fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone
CID 90111014
1-[2-[4-[[2-[4-(2-Pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrole
CID 444961
[6-(2-Pyrrolidin-1-ylethoxy)-3-pyridinyl]-[2-[4-(2-pyrrol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 444964
4-fluoro-N-methyl-3-(phenoxymethyl)-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 56102293

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The IUPAC name of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone (CID 5738) is [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12.
What is the InChIKey of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
The InChIKey is ZWXFJUPNUWRODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2.
What are the key properties of [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone?
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]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 [2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 5738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).