2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol

C33H39N3O3S — CID 57210012

IUPAC2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
SMILESCc1c(OCCN2CCCC2)cc(O)c(Nc2csc3ccccc23)c1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C33H39N3O3S/c1-24-30(39-21-19-36-16-6-7-17-36)22-29(37)33(34-28-23-40-31-9-3-2-8-27(28)31)32(24)25-10-12-26(13-11-25)38-20-18-35-14-4-5-15-35/h2-3,8-13,22-23,34,37H,4-7,14-21H2,1H3
InChIKeyDBNWHRWLBSNUEN-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.28
Rot. Bonds11

About 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol

2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol (PubChem CID 57210012) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
PubChem CID57210012
Molecular FormulaC33H39N3O3S
Molecular Weight557.76 g/mol
Exact Mass557.27
IUPAC Name2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
SMILESCc1c(OCCN2CCCC2)cc(O)c(Nc2csc3ccccc23)c1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C33H39N3O3S/c1-24-30(39-21-19-36-16-6-7-17-36)22-29(37)33(34-28-23-40-31-9-3-2-8-27(28)31)32(24)25-10-12-26(13-11-25)38-20-18-35-14-4-5-15-35/h2-3,8-13,22-23,34,37H,4-7,14-21H2,1H3
InChIKeyDBNWHRWLBSNUEN-UHFFFAOYSA-N
XLogP7.28
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
CID 53301526
1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 54556667
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
1-[2-(4-methylnaphthalen-1-yl)oxyethyl]piperidine
CID 71054217
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The IUPAC name of 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol (CID 57210012) is 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol.
What is the SMILES notation for 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The canonical SMILES for 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol is Cc1c(OCCN2CCCC2)cc(O)c(Nc2csc3ccccc23)c1-c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The InChIKey is DBNWHRWLBSNUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c1-24-30(39-21-19-36-16-6-7-17-36)22-29(37)33(34-28-23-40-31-9-3-2-8-27(28)31)32(24)25-10-12-26(13-11-25)38-20-18-35-14-4-5-15-35/h2-3,8-13,22-23,34,37H,4-7,14-21H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol has a molecular weight of 557.76 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol is sourced from PubChem (CID 57210012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).