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

C33H39N3O2S — CID 21182884

IUPAC3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESNCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
InChIKeyYJQFUOPHSUCEMH-UHFFFAOYSA-N
MW541.76 g/mol
LogP6.39
Rot. Bonds10

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

3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (PubChem CID 21182884) has the molecular formula C33H39N3O2S and a molecular weight of 541.76 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
PubChem CID21182884
Molecular FormulaC33H39N3O2S
Molecular Weight541.76 g/mol
Exact Mass541.28
IUPAC Name3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
SMILESNCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
InChIKeyYJQFUOPHSUCEMH-UHFFFAOYSA-N
XLogP6.39
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The IUPAC name of 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol (CID 21182884) is 3-[[3-(aminomethyl)-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-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The canonical SMILES for 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is NCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
The InChIKey is YJQFUOPHSUCEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2.
What are the key properties of 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol?
3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol has a molecular weight of 541.76 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).