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

C30H34N2O4S — CID 10006831

IUPAC2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCC(N)CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
InChIKeyWUWCCBLBZCVFIK-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.17
Rot. Bonds10

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

2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 10006831) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID10006831
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC Name2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol
SMILESCOc1cc(Cc2c(-c3ccc(OCC(N)CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
InChIKeyWUWCCBLBZCVFIK-UHFFFAOYSA-N
XLogP5.17
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol (CID 10006831) is 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is COc1cc(Cc2c(-c3ccc(OCC(N)CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is WUWCCBLBZCVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3.
What are the key properties of 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 518.68 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-hydroxypropoxy)phenyl]-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 10006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).