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

C29H32N2O2S — CID 21182636

IUPAC2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(CCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
InChIKeyLHTKTQNAKFPACM-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.97
Rot. Bonds8

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

2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 21182636) has the molecular formula C29H32N2O2S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID21182636
Molecular FormulaC29H32N2O2S
Molecular Weight472.65 g/mol
Exact Mass472.22
IUPAC Name2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(CCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
InChIKeyLHTKTQNAKFPACM-UHFFFAOYSA-N
XLogP5.97
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (CID 21182636) is 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(CCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is LHTKTQNAKFPACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3.
What are the key properties of 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 472.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 21182636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).