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

C29H32N2O3S — CID 21182760

IUPAC2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
InChIKeySXXJMVHEIAMOJX-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.81
Rot. Bonds9

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

2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 21182760) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID21182760
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
InChIKeySXXJMVHEIAMOJX-UHFFFAOYSA-N
XLogP5.81
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol with MolForge

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Related Compounds

3-(3-Bromo-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 1623
2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 10006831
6-Hydroxy-3-(3-methoxy-4-((1-pyrrolidinyl)methyl)benzyl)-2-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)benzo(b)thiophene
CID 10482478
3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenyl]-benzo[b]thiophen-6-ol
CID 21182787
2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-phenyl}-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182800
2-[4-(2-Amino-ethyl)-phenyl]-3-(3-methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-benzo[b]thiophen-6-ol
CID 21182636
6-Hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-3-[4-[(1-pyrrolidinyl)methyl]benzyl]benzo[b]thiophene
CID 21182654
6-Hydroxy-3-[3-hydroxy-4-[(1-pyrrolidinyl)methyl]benzyl]-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene
CID 21182692
3-[3-Cyano-4-[(1-pyrrolidinyl)methyl]benzyl]-6-hydroxy-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophene
CID 21182873
3-(3-Aminomethyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 21182884
3-(3-Methyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-6-ol
CID 21182950
1-[2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
CID 44202271

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (CID 21182760) is 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(OCCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is SXXJMVHEIAMOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3.
What are the key properties of 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 488.65 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).