1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine

C28H29NO4S2 — CID 21253265

IUPAC1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(SOCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H29NO4S2/c1-30-21-7-5-20(6-8-21)28-27(25-14-11-23(31-2)19-26(25)34-28)33-22-9-12-24(13-10-22)35-32-18-17-29-15-3-4-16-29/h5-14,19H,3-4,15-18H2,1-2H3
InChIKeyJBBJHIMNBKOCNL-UHFFFAOYSA-N
MW507.68 g/mol
LogP7.50
Rot. Bonds10

About 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine

1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine (PubChem CID 21253265) has the molecular formula C28H29NO4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
PubChem CID21253265
Molecular FormulaC28H29NO4S2
Molecular Weight507.68 g/mol
Exact Mass507.15
IUPAC Name1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(SOCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H29NO4S2/c1-30-21-7-5-20(6-8-21)28-27(25-14-11-23(31-2)19-26(25)34-28)33-22-9-12-24(13-10-22)35-32-18-17-29-15-3-4-16-29/h5-14,19H,3-4,15-18H2,1-2H3
InChIKeyJBBJHIMNBKOCNL-UHFFFAOYSA-N
XLogP7.50
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 21253234
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
1-[2-[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]thiophen-3-yl]oxyethyl]piperidine
CID 70230871
4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
CID 143085048
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
1-[2-[4-[[2-(4-methylsulfonylphenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 69076496
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
4-[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-methoxy-1-benzothiophen-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 163866425
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
(2E,4E)-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-2-methyl-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
CID 163670557

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine (CID 21253265) is 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine is COc1ccc(-c2sc3cc(OC)ccc3c2Oc2ccc(SOCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine?
The InChIKey is JBBJHIMNBKOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S2/c1-30-21-7-5-20(6-8-21)28-27(25-14-11-23(31-2)19-26(25)34-28)33-22-9-12-24(13-10-22)35-32-18-17-29-15-3-4-16-29/h5-14,19H,3-4,15-18H2,1-2H3.
What are the key properties of 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine?
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine has a molecular weight of 507.68 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine is sourced from PubChem (CID 21253265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).