3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

C33H38N2O3S — CID 10482478

IUPAC3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
InChIKeyMIGQQNQBSBENQE-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.94
Rot. Bonds10

About 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 10482478) has the molecular formula C33H38N2O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID10482478
Molecular FormulaC33H38N2O3S
Molecular Weight542.75 g/mol
Exact Mass542.26
IUPAC Name3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
InChIKeyMIGQQNQBSBENQE-UHFFFAOYSA-N
XLogP6.94
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 10482478) is 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is MIGQQNQBSBENQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3.
What are the key properties of 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 542.75 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 10482478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).