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

C33H38N2O2S — CID 21182950

IUPAC3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
InChIKeyKYFDQEAHAGWSSL-UHFFFAOYSA-N
MW526.75 g/mol
LogP7.24
Rot. Bonds9

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

3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 21182950) has the molecular formula C33H38N2O2S and a molecular weight of 526.75 g/mol. Its IUPAC name is 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID21182950
Molecular FormulaC33H38N2O2S
Molecular Weight526.75 g/mol
Exact Mass526.27
IUPAC Name3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
InChIKeyKYFDQEAHAGWSSL-UHFFFAOYSA-N
XLogP7.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 21182950) is 3-[[3-methyl-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-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is KYFDQEAHAGWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3.
What are the key properties of 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 526.75 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).